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A-1331852 1mg

CAT: 0628-A16190-1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0628-A16190-1Size:1 mg
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CAS Number
1430844-80-6

Chemical Information

A-1331852

a Bcl-X(L) inhibitor; structure in first source

CAS Number1430844-80-6
PubChem CID71565985
IUPAC Name3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid
Molecular FormulaC38H38N6O3S
Molecular Weight658.8
XLogP7.5
Topological Polar Surface Area141
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count48
Formal Charge0
Complexity1180
SMILES
CC1=C(C=NN1CC23CC4CC(C2)CC(C4)C3)C5=C(N=C(C=C5)N6CCC7=C(C6)C(=CC=C7)C(=O)NC8=NC9=CC=CC=C9S8)C(=O)O
InChI
InChI=1S/C38H38N6O3S/c1-22-29(19-39-44(22)21-38-16-23-13-24(17-38)15-25(14-23)18-38)27-9-10-33(41-34(27)36(46)47)43-12-11-26-5-4-6-28(30(26)20-43)35(45)42-37-40-31-7-2-3-8-32(31)48-37/h2-10,19,23-25H,11-18,20-21H2,1H3,(H,46,47)(H,40,42,45)
InChIKey
QCQQONWEDCOTBV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of A-1331852
CAS: 1430844-80-6
CID: 71565985
Formula: C38H38N6O3S
MW: 658.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight658.8
XLogP37.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass658.27261027
Monoisotopic Mass658.27261027
Topological Polar Surface Area141 Ų
Heavy Atom Count48
Formal Charge0
Complexity1180
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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B6164-5A-1331852
7661/10A 1331852

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