BMS-986251

Search structure
Synonyms:
Status: Phase 1
Entry Type: Small molecule
Molecule Category: UKNOWN

Structure
InChI Key JQORWGARJVSRBA-QOTTZFGFSA-N
Smile C[C@H]1C[C@H](C(=O)O)CC[C@H]1C(=O)N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChI
InChI=1S/C30H29F8NO5S/c1-16-14-18(26(41)42)2-9-22(16)25(40)39-13-12-27(45(43,44)21-7-5-20(31)6-8-21)23-10-4-19(15-17(23)3-11-24(27)39)28(32,29(33,34)35)30(36,37)38/h4-8,10,15-16,18,22,24H,2-3,9,11-14H2,1H3,(H,41,42)/t16-,18+,22+,24+,27+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H29F8NO5S
Molecular Weight 667.61
AlogP 6.47
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 91.75
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 45.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2C Cytochrome P450 2C8
- 16000 - - -
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 1 Nuclear hormone receptor subfamily 1 group F Nuclear hormone receptor subfamily 1 group F member 3
12-24 - - - -

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL4634542
CONTENTS