Details of the Drug

General Information of Drug (ID: DMKY638)

Drug Name
BMS-813160
Synonyms
BMS-585059; CCR2/CCR5 chemokine antagonist (immune disorders, cardiovascular disorders), BMS; CCR2/CCR5 dual antagonist (cardiovascular disease), Bristol-Myers Squibb; CCR2/CCR5 dual antagonist (immunology), Bristol-Myers Squibb
Indication
Disease Entry ICD 11 Status REF
Diabetic nephropathy GB61.Z Phase 2 [1]
Solid tumour/cancer 2A00-2F9Z Phase 1 [2]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 484.6
Logarithm of the Partition Coefficient (xlogp) 2.7
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C25H40N8O2
IUPAC Name
N-[(1R,2S,5R)-5-(tert-butylamino)-2-[(3S)-3-[(7-tert-butylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]-2-oxopyrrolidin-1-yl]cyclohexyl]acetamide
Canonical SMILES
CC(=O)N[C@@H]1C[C@@H](CC[C@@H]1N2CC[C@@H](C2=O)NC3=NC=NC4=CC(=NN43)C(C)(C)C)NC(C)(C)C
InChI
InChI=1S/C25H40N8O2/c1-15(34)28-18-12-16(30-25(5,6)7)8-9-19(18)32-11-10-17(22(32)35)29-23-27-14-26-21-13-20(24(2,3)4)31-33(21)23/h13-14,16-19,30H,8-12H2,1-7H3,(H,28,34)(H,26,27,29)/t16-,17+,18-,19+/m1/s1
InChIKey
CMVHFGNTABZQJU-HCXYKTFWSA-N
Cross-matching ID
PubChem CID
51039119
ChEBI ID
CHEMBL4594419
CAS Number
1286279-29-5
UNII
83U7957287
DrugBank ID
DB16240
TTD ID
D0B1SG
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
C-C chemokine receptor type 2 (CCR2) TTFZYTO CCR2_HUMAN Modulator [3]
C-C chemokine receptor type 5 (CCR5) TT2CEJG CCR5_HUMAN Modulator [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 ClinicalTrials.gov (NCT01752985) Study to Evaluate the Effects of BMS-813160 on Protein Loss in the Urine of Subjects With Type 2 Diabetes and Diabetic Kidney Disease. U.S. National Institutes of Health.
2 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
3 A dual CCR2/CCR5 chemokine antagonist, BMS-813160. Expert Opin Ther Pat. 2011 Dec;21(12):1919-24.