compound 1 [PMID: 16650987]   Click here for help

GtoPdb Ligand ID: 6552

Compound class: Synthetic organic
Comment: Factor 7 inhibitor. This compound is represented on ChEMBL without specified stereochemsitry by the entry CHEMBL206387.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 10
Hydrogen bond donors 9
Rotatable bonds 9
Topological polar surface area 216.89
Molecular weight 532.17
XLogP 0.61
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES NC(=O)NCc1ccc(c(c1)C1=CC(=CC(=c2[nH]c3c([nH]2)ccc(c3)C(=N)N)C1=O)C(C(=O)O)CC(=O)O)O
Isomeric SMILES NC(=O)NCc1ccc(c(c1)C1=CC(=C/C(=c/2\[nH]c3c([nH]2)ccc(c3)C(=N)N)/C1=O)C(C(=O)O)CC(=O)O)O
InChI InChI=1S/C26H24N6O7/c27-23(28)12-2-3-18-19(8-12)32-24(31-18)17-7-13(14(25(37)38)9-21(34)35)6-16(22(17)36)15-5-11(1-4-20(15)33)10-30-26(29)39/h1-8,14,31-33H,9-10H2,(H3,27,28)(H,34,35)(H,37,38)(H3,29,30,39)/b24-17+
InChI Key VPCHMCAFZYYMSK-JJIBRWJFSA-N
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Compound class Synthetic organic
IUPAC Name Click here for help
2-[3-(5-carbamimidoyl-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene)-5-{5-[(carbamoylamino)methyl]-2-hydroxyphenyl}-4-oxocyclohexa-1,5-dien-1-yl]butanedioic acid
Database Links Click here for help
GtoPdb PubChem SID 178103166
PubChem CID 44409861
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