(S)-2-(2-BENZOYLPHENYLAMINO)-3-(4-(2-(5-METHYL-2-(4-METHYLPIPERAZIN-1-YL)THIAZOL-4-YL)ETHOXY)PHENYL)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 BCIXVEZFKFKQET-PMERELPUSA-N
Smiles CN1CCN(CC1)c2nc(CCOc3ccc(C[C@H](Nc4ccccc4C(=O)c5ccccc5)C(=O)O)cc3)c(C)s2
InChI
InChI=1S/C33H36N4O4S/c1-23-28(35-33(42-23)37-19-17-36(2)18-20-37)16-21-41-26-14-12-24(13-15-26)22-30(32(39)40)34-29-11-7-6-10-27(29)31(38)25-8-4-3-5-9-25/h3-15,30,34H,16-22H2,1-2H3,(H,39,40)/t30-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H36N4O4S
Molecular Weight 584.73
AlogP 2.82
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 12.0
Polar Surface Area 123.24
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 42.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 1 Nuclear hormone receptor subfamily 1 group C Nuclear hormone receptor subfamily 1 group C member 1
6456.54 - - - -
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 1 Nuclear hormone receptor subfamily 1 group C Nuclear hormone receptor subfamily 1 group C member 3
1.29 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
1.29-6456.54 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL358325
PubChem 10460941
SureChEMBL SCHEMBL2785147
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