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A-966492

CAT: 0013-GTR19160174-07Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19160174-07Size:50 mg
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Description
A-966492 is a potent PARP inhibitor, which displayed excellent potency against the PARP-1 enzyme with a K (i) of 1 nM and an EC (50) of 1 nM in a whole cell assay. In addition, A-966492 is orally bioavailable across multiple species, crosses the blood-brain barrier, and appears to distribute into tumor tissue. It also demonstrated good in vivo efficacy in a B16F10 subcutaneous murine melanoma model in combination with temozolomide and in an MX-1 breast cancer xenograft model both as a single agent and in combination with carboplatin.
CAS Number
934162-61-5
Product Name Alternative
A966492 | A 966492 | A-966492
Purity
>98% (HPLC)
Solubility
DMSO : ≥ 100 mg/mL308.31 mM
Smiles
NC (=O) c1c2[nH]c (nc2ccc1) c1ccc (cc1F) [C@@H]1CCCN1
Molecular Formula
C18H17FN4O
Molecular Weight
324.35
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.
Other Product Names
(S) -2- (2-fluoro-4- (pyrrolidin-2-yl) phenyl) -1H-benzimidazole-4-carboxamide

Chemical Information

2-[2-Fluoro-4-[(2S)-2-pyrrolidinyl]phenyl]-1H-benzimidazole-7-carboxamide
CAS Number934162-61-5
PubChem CID16666333
IUPAC Name2-[2-fluoro-4-[(2S)-pyrrolidin-2-yl]phenyl]-1H-benzimidazole-4-carboxamide
Molecular FormulaC18H17FN4O
Molecular Weight324.4
XLogP2
Topological Polar Surface Area83.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count24
Formal Charge0
Complexity476
SMILES
C1C[C@H](NC1)C2=CC(=C(C=C2)C3=NC4=C(C=CC=C4N3)C(=O)N)F
InChI
InChI=1S/C18H17FN4O/c19-13-9-10(14-5-2-8-21-14)6-7-11(13)18-22-15-4-1-3-12(17(20)24)16(15)23-18/h1,3-4,6-7,9,14,21H,2,5,8H2,(H2,20,24)(H,22,23)/t14-/m0/s1
InChIKey
AHIVQGOUBLVTCB-AWEZNQCLSA-N
Chemical Structure
2D Structure
2D structure of 2-[2-Fluoro-4-[(2S)-2-pyrrolidinyl]phenyl]-1H-benzimidazole-7-carboxamide
CAS: 934162-61-5
CID: 16666333
Formula: C18H17FN4O
MW: 324.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight324.4
XLogP32
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass324.13863934
Monoisotopic Mass324.13863934
Topological Polar Surface Area83.8 Ų
Heavy Atom Count24
Formal Charge0
Complexity476
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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