compound 50 [PMID: 18072721]   Click here for help

GtoPdb Ligand ID: 3008

Synonyms: 2r4f
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 13
Topological polar surface area 118.2
Molecular weight 524.26
XLogP 3.67
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES OC(CC(CC(=O)[O-])O)CCc1c(C(C)C)c(nn1c1ccc(cc1)F)C(=O)N(C(c1ccccc1)C)C
Isomeric SMILES O[C@@H](C[C@H](CC(=O)[O-])O)CCc1c(C(C)C)c(nn1c1ccc(cc1)F)C(=O)N([C@@H](c1ccccc1)C)C
InChI InChI=1S/C29H36FN3O5/c1-18(2)27-25(15-14-23(34)16-24(35)17-26(36)37)33(22-12-10-21(30)11-13-22)31-28(27)29(38)32(4)19(3)20-8-6-5-7-9-20/h5-13,18-19,23-24,34-35H,14-17H2,1-4H3,(H,36,37)/p-1/t19-,23-,24-/m1/s1
InChI Key MPDDTAJMJCESGV-CTUHWIOQSA-M
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(3R,5R)-7-[1-(4-fluorophenyl)-3-{methyl[(1R)-1-phenylethyl]carbamoyl}-4-(propan-2-yl)-1H-pyrazol-5-yl]-3,5-dihydroxyheptanoate
Synonyms Click here for help
2r4f
Database Links Click here for help
ChEMBL Ligand CHEMBL398906
GtoPdb PubChem SID 135649745
PubChem CID 44629556
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