EXP3174   Click here for help

GtoPdb Ligand ID: 586

Synonyms: E-3174 | EXP 3174 | EXP-3174
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 109.58
Molecular weight 436.14
XLogP 6.57
No. Lipinski's rules broken 1
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Canonical SMILES CCCCc1nc(c(n1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)C(=O)O)Cl
Isomeric SMILES CCCCc1nc(c(n1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)C(=O)O)Cl
InChI InChI=1S/C22H21ClN6O2/c1-2-3-8-18-24-20(23)19(22(30)31)29(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21-25-27-28-26-21/h4-7,9-12H,2-3,8,13H2,1H3,(H,30,31)(H,25,26,27,28)
1. Timmermans PB, Wong PC, Chiu AT, Herblin WF, Benfield P, Carini DJ, Lee RJ, Wexler RR, Saye JA, Smith RD. (1993)
Angiotensin II receptors and angiotensin II receptor antagonists.
Pharmacol Rev, 45 (2): 205-51. [PMID:8372104]
2. Vanderheyden PM, Fierens FL, De Backer JP, Fraeyman N, Vauquelin G. (1999)
Distinction between surmountable and insurmountable selective AT1 receptor antagonists by use of CHO-K1 cells expressing human angiotensin II AT1 receptors.
Br J Pharmacol, 126 (4): 1057-65. [PMID:10193788]