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dethiobiotin(1-)

AlkaPlorer ID: AK008263

Synonym: '', 'dethiobiotin', 'Desthiobiotin', 'Dethiobiotin', 'dethiobiotin anion'

IUPAC Name: 6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoic acid

Structure

SMILES: C[C@@H]1NC(=O)N[C@@H]1CCCCCC(=O)O

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InChI: InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8+/m0/s1

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InChIKey: AUTOLBMXDDTRRT-JGVFFNPUSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Scaphyglottis livida Scaphyglottis Orchidaceae Asparagales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 214.265

TPSA？: 78.43

MolLogP？: 1.0914

Number of H-Donors: 3

Number of H-Acceptors: 2

RingCount: 1

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens Bloom syndrome protein Potency 19182.1 nM None
Homo sapiens Chromobox protein homolog 1 Potency 707.9 nM None
Homo sapiens DNA polymerase eta Potency 100000.0 nM None
Homo sapiens Geminin Potency 11.6 nM None
Homo sapiens HEK293 EC50 11887.0 nM None
Homo sapiens HEK293 IC50 89166.0 nM None
Homo sapiens Insulin-degrading enzyme EC50 7406.0 nM None
Homo sapiens Insulin-degrading enzyme EC50 7797.0 nM None
Homo sapiens Isocitrate dehydrogenase [NADP] cytoplasmic Potency 58047.9 nM None
Homo sapiens Lysine-specific demethylase 4A Potency 1000.0 nM None
Homo sapiens Mothers against decapentaplegic homolog 3 Potency 4466.8 nM None
Homo sapiens Peroxisome proliferator-activated receptor gamma/Nuclear receptor corepressor 2 IC50 1378.0 nM None
Homo sapiens Photoreceptor-specific nuclear receptor IC50 149.12 nM None
Homo sapiens Ras and Rab interactor 1/Tyrosine-protein kinase ABL1 IC50 10.06 nM None
Homo sapiens Werner syndrome ATP-dependent helicase Potency 21522.7 nM None
Homo sapiens Werner syndrome ATP-dependent helicase Potency 28183.8 nM None
Influenza A virus Nonstructural protein 1 IC50 1570.0 nM None
None Unchecked AC50 80.0 nM None
None Unchecked AC50 1120.0 nM None
None Unchecked IC50 67517.0 nM None
None Unchecked Ki 0.00041 nM 10.1021/acs.jmedchem.0c00242
None Unchecked Potency 651.3 nM None
None Unchecked Potency 7943.3 nM None

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT006532 CC(N)C(N)CCCCCC(=O)O.O=C=O>>C[C@@H]1NC(=O)N[C@@H]1CCCCCC(=O)O enzymemap_91078
AKRT013007 C[C@@H]1NC(=O)N[C@@H]1CCCCCC(=O)O.CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H](N)CS)[C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O>>CC[C@H](C)[C@H](NC(=O)[C@H](CCCCNC(=O)CCCCC[C@H]1NC(=O)N[C@H]1C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H](N)CS)[C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O enzymemap_91181
AKRT013008 C[C@@H]1NC(=O)N[C@@H]1CCCCCC(=O)O.N[C@@H](CS)C(=O)O>>C[C@H](N)C(=O)O MNXR137472
AKRT013009 C[C@@H]1NC(=O)N[C@@H]1CCCCCC(=O)O.N[C@@H](CS)C(=O)O>>O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 MNXR137472
AKRT013010 C[C@@H]1NC(=O)N[C@@H]1CCCCCC(=O)O>>O=C(O)CCCCCC1NC(=O)NC1CS RXN-17472
AKRT013011 C[C@@H]1NC(=O)N[C@@H]1CCCCCC(=O)O>>O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 2.8.1.6-RXN
AKRT013012 C[C@@H]1NC(=O)N[C@@H]1CCCCCC(=O)O>>O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 MNXR132281
AKRT013682 C[C@H](N)[C@@H](CCCCCC(=O)O)NC(=O)O>>C[C@@H]1NC(=O)N[C@@H]1CCCCCC(=O)O RXN1ZN3-10
AKRT013683 C[C@H](N)[C@H](N)CCCCCC(=O)O.O=C=O>>C[C@@H]1NC(=O)N[C@@H]1CCCCCC(=O)O DETHIOBIOTIN-SYN-RXN