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Home Other Building Blocks A-770041

A-770041

CAS No.:
869748-10-7
Catalog Number:
AG00GU0H
Molecular Formula:
C34H39N9O3
Molecular Weight:
621.7320
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
5mg
99%
1 week
United States
$501
- +
10mg
99%
1 week
United States
$807
- +
Product Description
Catalog Number:
AG00GU0H
Chemical Name:
A-770041
CAS Number:
869748-10-7
Molecular Formula:
C34H39N9O3
Molecular Weight:
621.7320
MDL Number:
MFCD24873124
IUPAC Name:
N-[4-[1-[4-(4-acetylpiperazin-1-yl)cyclohexyl]-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
InChI:
InChI=1S/C34H39N9O3/c1-21(44)41-14-16-42(17-15-41)24-9-11-25(12-10-24)43-33-30(32(35)36-20-37-33)31(39-43)23-8-13-26(29(19-23)46-3)38-34(45)28-18-22-6-4-5-7-27(22)40(28)2/h4-8,13,18-20,24-25H,9-12,14-17H2,1-3H3,(H,38,45)(H2,35,36,37)
InChI Key:
ZMNWFTYYYCSSTF-UHFFFAOYSA-N
SMILES:
COc1cc(ccc1NC(=O)c1cc2c(n1C)cccc2)c1nn(c2c1c(N)ncn2)C1CCC(CC1)N1CCN(CC1)C(=O)C
UNII:
U9855G2ZPR
Properties
Complexity:
1070  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
621.318g/mol
Formal Charge:
0
Heavy Atom Count:
46  
Hydrogen Bond Acceptor Count:
8  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
621.746g/mol
Monoisotopic Mass:
621.318g/mol
Rotatable Bond Count:
6  
Topological Polar Surface Area:
136A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3  
Literature
Title Journal
Small molecule inhibitors of Lck: the search for specificity within a kinase family. Mini reviews in medicinal chemistry 20080601
Discovery of A-770041, a src-family selective orally active lck inhibitor that prevents organ allograft rejection. Bioorganic & medicinal chemistry letters 20060101
A-770041, a novel and selective small-molecule inhibitor of Lck, prevents heart allograft rejection. The Journal of pharmacology and experimental therapeutics 20051001
Properties