3Y5

1-{(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl}-3-[5-chloro-2-(1H-tetrazol-1-yl)benzyl]urea

Created: 2014-12-09
Last modified:  2015-02-18

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Chemical Details

Formal Charge0
Atom Count64
Chiral Atom Count1
Bond Count69
Aromatic Bond Count32
2D diagram of 3Y5
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Chemical Component Summary

Name1-{(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl}-3-[5-chloro-2-(1H-tetrazol-1-yl)benzyl]urea
Systematic Name (OpenEye OEToolkits)1-[(1S)-1-[4-(3-azanyl-1H-indazol-6-yl)-5-chloranyl-1H-imidazol-2-yl]-2-phenyl-ethyl]-3-[[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]methyl]urea
FormulaC27 H23 Cl2 N11 O
Molecular Weight588.451
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01Clc2cc(c(n1nnnc1)cc2)CNC(=O)NC(c5nc(c3ccc4c(c3)nnc4N)c(Cl)n5)Cc6ccccc6
SMILESCACTVS3.385Nc1n[nH]c2cc(ccc12)c3nc([nH]c3Cl)[CH](Cc4ccccc4)NC(=O)NCc5cc(Cl)ccc5n6cnnn6
SMILESOpenEye OEToolkits1.9.2c1ccc(cc1)CC(c2[nH]c(c(n2)c3ccc4c(c3)[nH]nc4N)Cl)NC(=O)NCc5cc(ccc5n6cnnn6)Cl
Canonical SMILESCACTVS3.385 Nc1n[nH]c2cc(ccc12)c3nc([nH]c3Cl)[C@H](Cc4ccccc4)NC(=O)NCc5cc(Cl)ccc5n6cnnn6
Canonical SMILESOpenEye OEToolkits1.9.2 c1ccc(cc1)C[C@@H](c2[nH]c(c(n2)c3ccc4c(c3)[nH]nc4N)Cl)NC(=O)NCc5cc(ccc5n6cnnn6)Cl
InChIInChI1.03 InChI=1S/C27H23Cl2N11O/c28-18-7-9-22(40-14-32-38-39-40)17(11-18)13-31-27(41)33-21(10-15-4-2-1-3-5-15)26-34-23(24(29)35-26)16-6-8-19-20(12-16)36-37-25(19)30/h1-9,11-12,14,21H,10,13H2,(H,34,35)(H3,30,36,37)(H2,31,33,41)/t21-/m0/s1
InChIKeyInChI1.03 LCVIWSIVTGTOCS-NRFANRHFSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3398636
PubChem 24765431
ChEMBL CHEMBL3398636