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1,4-Diguanidinobutane

AlkaPlorer ID: AK085535

Synonym: N,N'''-1,4-Butanediylbisguanidine, Arcaine 

IUPAC Name: 2-[4-(diaminomethylideneamino)butyl]guanidine

Structure

SMILES: N=C(N)NCCCCNC(=N)N

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InChI: InChI=1S/C6H16N6/c7-5(8)11-3-1-2-4-12-6(9)10/h1-4H2,(H4,7,8,11)(H4,9,10,12)

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InChIKey: HGMDNMBBCKDWTQ-UHFFFAOYSA-N

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Reference

Die Konstitution des Arcains.

PubChem CID: 2227

CAS: 14923-17-2

LOTUS: LTS0074604

SuperNatural Ⅲ: SN0124957

COCONUT: CNP0182800

Source

Species Genus Family Order Class Phylum Kingdom Domain
None None None None Tentaculata Ctenophora Metazoa Eukaryota

Properties Information

Molecule Weight: 172.23600000000002

TPSA？: 123.8

MolLogP？: -1.2672599999999985

Number of H-Donors: 6

Number of H-Acceptors: 2

RingCount: 0

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens Cerebroside-sulfatase Potency 6012.0 nM None
Homo sapiens Cytochrome P450 1A2 AC50 nan None None
Homo sapiens Cytochrome P450 2C19 AC50 nan None None
Homo sapiens Cytochrome P450 2C19 Potency 2511.9 nM None
Homo sapiens Cytochrome P450 2C9 AC50 nan None None
Homo sapiens Cytochrome P450 2C9 Potency 3981.1 nM None
Homo sapiens Cytochrome P450 2D6 AC50 nan None None
Homo sapiens Cytochrome P450 3A4 AC50 nan None None
Homo sapiens Cytochrome P450 3A4 Potency 39810.7 nM None
Homo sapiens Glutamate [NMDA] receptor IC50 9130.0 nM 10.1016/s0960-894x(98)00631-3
Homo sapiens Glutamate [NMDA] receptor IC50 79980.0 nM 10.1016/s0960-894x(98)00631-3
Homo sapiens Solute carrier family 22 member 1 Inhibition 4.5 % 10.1021/jm8003152
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 33498.3 nM None
Homo sapiens Ubiquitin carboxyl-terminal hydrolase 1 Potency 39810.7 nM None
Mus musculus Mus musculus Activity nan None 10.1021/jm8011933
Rattus norvegicus Deoxyhypusine synthase IC50 179000.0 nM 10.1021/jm00016a008
Rattus norvegicus Glutamate NMDA receptor IC50 4600.0 nM 10.1016/j.bmc.2015.06.012
Rattus norvegicus Glutamate NMDA receptor IC50 6390.0 nM 10.1016/j.bmcl.2015.08.017
Rattus norvegicus Glutamate NMDA receptor IC50 24400.0 nM 10.1016/j.bmc.2015.06.012
Rattus norvegicus Glutamate NMDA receptor IC50 196000.0 nM 10.1016/j.bmc.2015.06.012
Rattus norvegicus Glutamate NMDA receptor log(RatioIC50) 0.17 None 10.1016/j.bmcl.2015.08.017
Rattus norvegicus Glutamate NMDA receptor log(RatioIC50) 0.61 None 10.1016/j.bmcl.2015.08.017
Rattus norvegicus Glutamate NMDA receptor log(RatioIC50) 0.92 None 10.1016/j.bmcl.2015.08.017
Rattus norvegicus Glutamate NMDA receptor log(RatioIC50) 1.23 None 10.1016/j.bmcl.2015.08.017
Rattus norvegicus Glutamate NMDA receptor log(RatioIC50) 1.31 None 10.1016/j.bmcl.2015.08.017
Rattus norvegicus Glutamate NMDA receptor log(RatioIC50) 1.4 None 10.1016/j.bmcl.2015.08.017
Rattus norvegicus Glutamate NMDA receptor log(RatioIC50) 1.53 None 10.1016/j.bmcl.2015.08.017
Rattus norvegicus Glutamate NMDA receptor Ratio IC50 1.57 None 10.1016/j.bmcl.2015.08.017
Rattus norvegicus Glutamate NMDA receptor Ratio IC50 4.13 None 10.1016/j.bmcl.2015.08.017
Rattus norvegicus Glutamate NMDA receptor Ratio IC50 8.39 None 10.1016/j.bmcl.2015.08.017
Rattus norvegicus Glutamate NMDA receptor Ratio IC50 17.2 None 10.1016/j.bmcl.2015.08.017
Rattus norvegicus Glutamate NMDA receptor Ratio IC50 21.5 None 10.1016/j.bmcl.2015.08.017
Rattus norvegicus Glutamate NMDA receptor Ratio IC50 25.5 None 10.1016/j.bmcl.2015.08.017
Rattus norvegicus Glutamate NMDA receptor Ratio IC50 33.5 None 10.1016/j.bmcl.2015.08.017
Rattus norvegicus Glutamate NMDA receptor Ratio IC50 33.6 None 10.1016/j.bmc.2015.06.012
Rattus norvegicus Muscarinic acetylcholine receptor M1 Potency 10000.0 nM None
Rattus norvegicus Muscarinic acetylcholine receptor M1 Potency 17782.8 nM None
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
None Unchecked Potency 6309.6 nM None

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT015891 N=C(N)NCCCCN.NC(N)=O>>N=C(N)NCCCCNC(=N)N DIGUANIDINOBUTANASE-RXN
AKRT015905 N=C(N)NCCCCNC(=N)N>>N=C(N)NCCCCN DIGUANIDINOBUTANASE-RXN
AKRT015906 N=C(N)NCCCCNC(=N)N>>NC(N)=O enzymemap_78970