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]
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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)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

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
CAS Number: 1286279-29-5
DrugBank ID: DB16240
TTD ID: D0B1SG

Repurposed Drugs (RPD)

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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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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.