Navigation

name Structure Reference Source Properties Activities Metabolism

Allantoin; (±)-form, Chlorotetrahydroxydialuminium compd.

AlkaPlorer ID: AK283904

Synonym: Alcloxa, Aluminium chlorhydroxy allantoinate, Isaropan, Ulfon, ALCA, RC-173

IUPAC Name: (2,5-dioxoimidazolidin-4-yl)urea

Structure

SMILES: N=C(O)NC1N=C(O)N=C1O

copy

InChI: InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)

copy

InChIKey: POJWUDADGALRAB-UHFFFAOYSA-N

copy

Source

Species Genus Family Order Class Phylum Kingdom Domain
Borago officinalis Borago Boraginaceae Boraginales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Wisteria sinensis Wisteria Fabaceae Fabales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Aristolochia mollissima Aristolochia Aristolochiaceae Piperales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Cynoglossum officinale Cynoglossum Boraginaceae Boraginales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Pueraria montana Pueraria Fabaceae Fabales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Pyrostegia venusta Pyrostegia Bignoniaceae Lamiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Zea mays Zea Poaceae Poales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Aristolochia contorta Aristolochia Aristolochiaceae Piperales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Triticum aestivum Triticum Poaceae Poales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Apios americana Apios Fabaceae Fabales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Homo sapiens Homo Hominidae Primates Mammalia Chordata Metazoa Eukaryota
Dioscorea japonica Dioscorea Dioscoreaceae Dioscoreales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Saccharomyces cerevisiae Saccharomyces Saccharomycetaceae Saccharomycetales Saccharomycetes Ascomycota Fungi Eukaryota
Rhus typhina Rhus Anacardiaceae Sapindales Magnoliopsida Streptophyta Viridiplantae Eukaryota
None Tedania Tedaniidae Poecilosclerida Demospongiae Porifera Metazoa Eukaryota
Aristolochia debilis Aristolochia Aristolochiaceae Piperales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Achyranthes bidentata Achyranthes Amaranthaceae Caryophyllales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Moschus moschiferus Moschus Moschidae Artiodactyla Mammalia Chordata Metazoa Eukaryota
Dioscorea polystachya Dioscorea Dioscoreaceae Dioscoreales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Moschus berezovskii Moschus Moschidae Artiodactyla Mammalia Chordata Metazoa Eukaryota
Achyranthes japonica Achyranthes Amaranthaceae Caryophyllales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Aristolochia fangchi Aristolochia Aristolochiaceae Piperales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Portulaca oleracea Portulaca Portulacaceae Caryophyllales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Escherichia coli Escherichia Enterobacteriaceae Enterobacterales Gammaproteobacteria Pseudomonadota None Bacteria

Properties Information

Molecule Weight: 158.117

TPSA？: 121.29

MolLogP？: -0.7210300000000001

Number of H-Donors: 5

Number of H-Acceptors: 3

RingCount: 1

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Acinetobacter baumannii Acinetobacter baumannii Inhibition -7.41 % 10.6019/CHEMBL4296182
Candida albicans Candida albicans Inhibition 2.26 % 10.6019/CHEMBL4296182
Cryptococcus neoformans Cryptococcus neoformans Inhibition -7.8 % 10.6019/CHEMBL4296182
Escherichia coli Escherichia coli Inhibition 9.38 % 10.6019/CHEMBL4296182
Homo sapiens 786-0 GI50 100000.0 nM None
Homo sapiens A498 GI50 100000.0 nM None
Homo sapiens A549 GI50 100000.0 nM None
Homo sapiens ACHN GI50 100000.0 nM None
Homo sapiens Alpha-synuclein Potency 5623.4 nM None
Homo sapiens BT-549 GI50 100000.0 nM None
Homo sapiens CAKI-1 GI50 100000.0 nM None
Homo sapiens CCRF-CEM GI50 100000.0 nM None
Homo sapiens COLO 205 GI50 100000.0 nM None
Homo sapiens DNA-(apurinic or apyrimidinic site) lyase Potency 7079.5 nM None
Homo sapiens DU-145 GI50 100000.0 nM None
Homo sapiens EKVX GI50 100000.0 nM None
Homo sapiens HCC 2998 GI50 100000.0 nM None
Homo sapiens HCT-116 GI50 100000.0 nM None
Homo sapiens HCT-15 GI50 100000.0 nM None
Homo sapiens Histone deacetylase 6 Inhibition 1.79 % 10.6019/CHEMBL4808148
Homo sapiens Histone deacetylase 6 Inhibition 2.33 % 10.6019/CHEMBL4808148
Homo sapiens HL-60 GI50 100000.0 nM None
Homo sapiens HOP-62 GI50 100000.0 nM None
Homo sapiens HOP-92 GI50 100000.0 nM None
Homo sapiens Hs-578T GI50 100000.0 nM None
Homo sapiens HT-29 GI50 100000.0 nM None
Homo sapiens IGROV-1 GI50 100000.0 nM None
Homo sapiens K562 GI50 100000.0 nM None
Homo sapiens KM12 GI50 100000.0 nM None
Homo sapiens LOX IMVI GI50 100000.0 nM None
Homo sapiens M14 GI50 100000.0 nM None
Homo sapiens Malme-3M GI50 100000.0 nM None
Homo sapiens MCF7 GI50 100000.0 nM None
Homo sapiens MDA-MB-231 GI50 100000.0 nM None
Homo sapiens MDA-MB-435 GI50 100000.0 nM None
Homo sapiens MDA-N GI50 100000.0 nM None
Homo sapiens MOLT-4 GI50 100000.0 nM None
Homo sapiens NCI/ADR-RES GI50 100000.0 nM None
Homo sapiens NCI-H226 GI50 100000.0 nM None
Homo sapiens NCI-H23 GI50 100000.0 nM None
Homo sapiens NCI-H322M GI50 100000.0 nM None
Homo sapiens NCI-H460 GI50 100000.0 nM None
Homo sapiens NCI-H522 GI50 100000.0 nM None
Homo sapiens OVCAR-3 GI50 100000.0 nM None
Homo sapiens OVCAR-4 GI50 100000.0 nM None
Homo sapiens OVCAR-5 GI50 100000.0 nM None
Homo sapiens OVCAR-8 GI50 100000.0 nM None
Homo sapiens PC-3 GI50 100000.0 nM None
Homo sapiens Regulator of G-protein signaling 12 Potency 12589.3 nM None
Homo sapiens RPMI-8226 GI50 100000.0 nM None
Homo sapiens RXF 393 GI50 100000.0 nM None
Homo sapiens Serine hydroxymethyltransferase, mitochondrial Inhibition 58.2 % None
Homo sapiens SF-268 GI50 100000.0 nM None
Homo sapiens SF-295 GI50 100000.0 nM None
Homo sapiens SF-539 GI50 100000.0 nM None
Homo sapiens SK-MEL-2 GI50 100000.0 nM None
Homo sapiens SK-MEL-28 GI50 100000.0 nM None
Homo sapiens SK-MEL-5 GI50 100000.0 nM None
Homo sapiens SK-OV-3 GI50 100000.0 nM None
Homo sapiens SN12C GI50 100000.0 nM None
Homo sapiens SNB-19 GI50 100000.0 nM None
Homo sapiens SNB-75 GI50 100000.0 nM None
Homo sapiens Solute carrier organic anion transporter family member 1B1 Inhibition 67.4 % 10.1124/mol.112.084152
Homo sapiens Solute carrier organic anion transporter family member 1B3 Inhibition 86.17 % 10.1124/mol.112.084152
Homo sapiens SR GI50 100000.0 nM None
Homo sapiens SW-620 GI50 100000.0 nM None
Homo sapiens T47D GI50 100000.0 nM None
Homo sapiens TK-10 GI50 100000.0 nM None
Homo sapiens U-251 GI50 100000.0 nM None
Homo sapiens UACC-257 GI50 100000.0 nM None
Homo sapiens UACC-62 GI50 100000.0 nM None
Homo sapiens UO-31 GI50 5997.91 nM None
Homo sapiens Vitamin D receptor Potency 89125.1 nM None
Klebsiella pneumoniae Klebsiella pneumoniae Inhibition 18.45 % 10.6019/CHEMBL4296182
Mus musculus RAW264.7 IC50 500.0 nM 10.1021/acs.jnatprod.8b00182
Plasmodium falciparum Plasmodium falciparum Potency 329.4 nM None
Pseudomonas aeruginosa Pseudomonas aeruginosa Inhibition 15.75 % 10.6019/CHEMBL4296182
Rattus norvegicus C6 Activity 100.2 % 10.1016/j.bmcl.2011.02.003
Rattus norvegicus C6 Activity 102.4 % 10.1016/j.bmcl.2011.02.003
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Hit score 0.1646 None 10.1101/2020.04.21.054387
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 IC50 19952.62 nM 10.6019/CHEMBL4651402
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 IC50 20000.0 nM 10.6019/CHEMBL4651402
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition index 0.03873 None 10.1101/2020.04.03.023846
Staphylococcus aureus Staphylococcus aureus Inhibition 12.16 % 10.6019/CHEMBL4296182
None Hepatotoxicity Hepatotoxicity nan None 10.1021/tx900326k
None Unchecked Ac50 39.81 uM None
None Unchecked AC50 39810.7 nM None
None Unchecked IC50 nan None 10.1016/j.bmcl.2009.11.017

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT017055 NC(=O)NC1NC(=O)NC1=O.O=C=O>>NC(=O)NC1=NC(=O)N[C@@]1(O)C(=O)O MNXR96142
AKRT017056 NC(=O)NC1NC(=O)NC1=O>>NC(=O)NC(NC(N)=O)C(=O)O enzymemap_78549
AKRT017125 NC(=O)N[C@@H]1NC(=O)NC1=O>>NC(=O)NC1NC(=O)NC1=O MNXR134397
AKRT023594 O=C1N=C2NC(=O)N[C@@]2(O)C(=O)N1>>NC(=O)NC1NC(=O)NC1=O MNXR134600
AKRT024105 O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1>>NC(=O)NC1NC(=O)NC1=O MNXR136544