compound 42 [PMID: 17574411]   Click here for help

GtoPdb Ligand ID: 3001

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 10
Topological polar surface area 107
Molecular weight 573.22
XLogP 6.22
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES OC(CC(CC(=O)[O-])O)CCc1c(c2ccc(cc2)F)c2c(n1C(C)C)c(=O)n(c1c2cccc1)c1cccc(c1)F
Isomeric SMILES O[C@@H](C[C@H](CC(=O)[O-])O)CCc1c(c2ccc(cc2)F)c2c(n1C(C)C)c(=O)n(c1c2cccc1)c1cccc(c1)F
InChI InChI=1S/C33H32F2N2O5/c1-19(2)36-28(15-14-24(38)17-25(39)18-29(40)41)30(20-10-12-21(34)13-11-20)31-26-8-3-4-9-27(26)37(33(42)32(31)36)23-7-5-6-22(35)16-23/h3-13,16,19,24-25,38-39H,14-15,17-18H2,1-2H3,(H,40,41)/p-1/t24-,25-/m1/s1
InChI Key BJKPZWFEYXVKOA-JWQCQUIFSA-M
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(3R,5R)-7-[5-(3-fluorophenyl)-1-(4-fluorophenyl)-4-oxo-3-(propan-2-yl)-3H,4H,5H-pyrrolo[2,3-c]quinolin-2-yl]-3,5-dihydroxyheptanoate
Database Links Click here for help
ChEMBL Ligand CHEMBL228528
GtoPdb PubChem SID 135649754
PubChem CID 56947029
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UniChem Compound Search for chemical match using the InChIKey BJKPZWFEYXVKOA-JWQCQUIFSA-M
UniChem Connectivity Search for chemical match using the InChIKey BJKPZWFEYXVKOA-JWQCQUIFSA-M