BMS-986278   Click here for help

GtoPdb Ligand ID: 11798

Synonyms: BMS986278 | compound 33 [PMID: 34709814]
Compound class: Synthetic organic
Comment: BMS-986278 a lysophosphatidic acid receptor 1 (LPA1) antagonist [1]. It was advanced into clinical trials to determine its efficacy as a treatment for fibrotic lung conditions.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 1
Rotatable bonds 10
Topological polar surface area 119.67
Molecular weight 445.23
XLogP 2.15
No. Lipinski's rules broken 0
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Canonical SMILES CCCN(C(=O)OCc1n(C)nnc1c1ccc(c(n1)C)O[C@H]1CCC[C@@H](C1)C(=O)O)C
Isomeric SMILES Cc1nc(c2c(COC(=O)N(C)CCC)n(C)nn2)ccc1O[C@@H]1C[C@@H](C(=O)O)CCC1
InChI InChI=1S/C22H31N5O5/c1-5-11-26(3)22(30)31-13-18-20(24-25-27(18)4)17-9-10-19(14(2)23-17)32-16-8-6-7-15(12-16)21(28)29/h9-10,15-16H,5-8,11-13H2,1-4H3,(H,28,29)/t15-,16-/m0/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(1S,3S)-3-[2-methyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]pyridin-3-yl]oxycyclohexane-1-carboxylic acid
Synonyms Click here for help
BMS986278 | compound 33 [PMID: 34709814]
Database Links Click here for help
Specialist databases
GPCRdb Ligand BMS-986278
Other databases
GtoPdb PubChem SID 458923833
PubChem CID 132232205
Search Google for chemical match using the InChIKey UEUNDURNLYLSNB-HOTGVXAUSA-N
Search Google for chemicals with the same backbone UEUNDURNLYLSNB
UniChem Compound Search for chemical match using the InChIKey UEUNDURNLYLSNB-HOTGVXAUSA-N
UniChem Connectivity Search for chemical match using the InChIKey UEUNDURNLYLSNB-HOTGVXAUSA-N