BMS-813160 - CAS 1286279-29-5

Technical Data

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
Description:	BMS-813160 is an effective and selective CCR2/CCR5 antagonist with potential immunomodulatory and anti-tumor activities. It inhibits the activation of CCR2/CCR5 mediated signal transduction pathways, and may inhibit the inflammatory process, angiogenesis, tumor cell migration, tumor cell proliferation and invasion.
Molecular Weight:	484.6
Molecular Formula:	C25H40N8O2
Canonical SMILES:	CC(=O)NC1CC(CCC1N2CCC(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
InChI Key:	CMVHFGNTABZQJU-HCXYKTFWSA-N
Density:	1.31±0.1 g/cm³(Predicted)
Solubility:	Soluble in DMSO
Storage:	Store at -20 ℃
LogP:	3.04120

Publication Number	Title	Priority Date
US-2019224205-A1	Compositions and methods of treating cancer	20180122
WO-2019144098-A1	Compositions and methods of treating cancer	20180122
AU-2019209435-A1	Compositions and methods of treating cancer	20180122
CA-3088542-A1	Compositions and methods of treating cancer	20180122
CN-111629731-A	Compositions and methods for treating cancer	20180122

Complexity:	778
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	4
Defined Bond Stereocenter Count:	0
Exact Mass:	484.32742255
Formal Charge:	0
Heavy Atom Count:	35
Hydrogen Bond Acceptor Count:	7
Hydrogen Bond Donor Count:	3
Isotope Atom Count:	0
Monoisotopic Mass:	484.32742255
Rotatable Bond Count:	7
Topological Polar Surface Area:	117
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.7