BMS-986104

Search structure
Status: Phase 1
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: KJ9D084FO4

Structure
InChI Key BPMMYKAHRIEVDH-VOQZNFBZSA-N
Smile CCCCCC[C@@H]1CCc2cc([C@H]3CC[C@](N)(CO)C3)ccc2C1
InChI
InChI=1S/C22H35NO/c1-2-3-4-5-6-17-7-8-19-14-20(10-9-18(19)13-17)21-11-12-22(23,15-21)16-24/h9-10,14,17,21,24H,2-8,11-13,15-16,23H2,1H3/t17-,21+,22-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H35NO
Molecular Weight 329.53
AlogP 4.72
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 46.25
Molecular species BASE
Aromatic Rings 1.0
Heavy Atoms 24.0

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
- 5000 - - -
Enzyme Cytochrome P450 Cytochrome P450 family 3 Cytochrome P450 family 3A Cytochrome P450 3A4
- 19000 - - -
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel
- - - - 36
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Lipid-like ligand receptor (family A GPCR) EDG receptor
2065 - - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Arthritis, Rheumatoid 1 D001172 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
CAS NUMBER 1622180-31-7
ChEMBL CHEMBL3806158
DrugBank DB15214
FDA SRS KJ9D084FO4
PubChem 77050638
SureChEMBL SCHEMBL15953811
CONTENTS