SR48527   Click here for help

GtoPdb Ligand ID: 1581

Synonyms: SR 48527 | SR-48527
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 9
Topological polar surface area 115.05
Molecular weight 548.18
XLogP 3.76
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1cccc(c1c1cc(nn1c1ccnc2c1ccc(c2)Cl)C(=O)NC(C1CCCCC1)C(=O)O)OC
Isomeric SMILES COc1cccc(c1c1cc(nn1c1ccnc2c1ccc(c2)Cl)C(=O)N[C@@H](C1CCCCC1)C(=O)O)OC
InChI InChI=1S/C29H29ClN4O5/c1-38-24-9-6-10-25(39-2)26(24)23-16-21(28(35)32-27(29(36)37)17-7-4-3-5-8-17)33-34(23)22-13-14-31-20-15-18(30)11-12-19(20)22/h6,9-17,27H,3-5,7-8H2,1-2H3,(H,32,35)(H,36,37)/t27-/m0/s1
InChI Key PXNTUYAGLGTUKX-MHZLTWQESA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2S)-2-[[1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-2-cyclohexylacetic acid
Synonyms Click here for help
SR 48527 | SR-48527
Database Links Click here for help
CAS Registry No. 156579-04-3 (source: Scifinder)
ChEMBL Ligand CHEMBL461604
GtoPdb PubChem SID 135651078
PubChem CID 9915499
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UniChem Connectivity Search for chemical match using the InChIKey PXNTUYAGLGTUKX-MHZLTWQESA-N