3-(3-CHLOROPHENYL)-2-(2-((4AR,6AS,6BR,8AR,10S,12AR,12BR,14BR)-10-HYDROXY-2,2,6A,6B,9,9,12A-HEPTAMETHYL-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B,13,14B-ICOSAHYDROPICEN-4A-YL)ACETAMIDO)PROPANOIC ACID

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key LTRYLUWOOZHGTA-WGLDCMSFSA-N
Smiles CC1(C)CC[C@]2(CC(=O)NC(Cc3cccc(Cl)c3)C(=O)O)CC[C@]4(C)C(=CC[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@@H]6CC[C@@]45C)[C@@H]2C1
InChI
InChI=1S/C40H58ClNO4/c1-35(2)17-19-40(24-33(44)42-29(34(45)46)22-25-9-8-10-26(41)21-25)20-18-38(6)27(28(40)23-35)11-12-31-37(5)15-14-32(43)36(3,4)30(37)13-16-39(31,38)7/h8-11,21,28-32,43H,12-20,22-24H2,1-7H3,(H,42,44)(H,45,46)/t28-,29?,30-,31+,32-,37-,38+,39+,40+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C40H58ClNO4
Molecular Weight 652.35
AlogP 8.25
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 86.63
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 46.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Phosphatase Protein Phosphatase Tyrosine protein phosphatase
- 510-510 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 510-510 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2263112
PubChem 76308571
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