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ZINC000081009201

CAT: 0013-GTR19263251-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19263251-01Size:10 mg
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Description
ZINC000081009201 is an inhibitor of poly (ADP-ribose) polymerase 1 (PARP1) with an IC50 of 1.4767 μM. It holds potential for research in triple-negative breast cancer (TNBC) .
CAS Number
1424500-13-9
Field of Research
Epigenetics & Chromatin, Molecular Biology
Smiles
O=C1N=C (NC=2C=CC=CC12) NCCCC3=NC=4C=CC=CC4N3C
Molecular Formula
C19H19N5O
Molecular Weight
333.39
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

2-[3-(1-methylbenzimidazol-2-yl)propylamino]-3H-quinazolin-4-one
CAS Number1424500-13-9
PubChem CID136232028
IUPAC Name2-[3-(1-methylbenzimidazol-2-yl)propylamino]-3H-quinazolin-4-one
Molecular FormulaC19H19N5O
Molecular Weight333.4
XLogP2.4
Topological Polar Surface Area71.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Heavy Atom Count25
Formal Charge0
Complexity522
SMILES
CN1C2=CC=CC=C2N=C1CCCNC3=NC4=CC=CC=C4C(=O)N3
InChI
InChI=1S/C19H19N5O/c1-24-16-10-5-4-9-15(16)21-17(24)11-6-12-20-19-22-14-8-3-2-7-13(14)18(25)23-19/h2-5,7-10H,6,11-12H2,1H3,(H2,20,22,23,25)
InChIKey
DWJNTJRFBJKHSD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-[3-(1-methylbenzimidazol-2-yl)propylamino]-3H-quinazolin-4-one
CAS: 1424500-13-9
CID: 136232028
Formula: C19H19N5O
MW: 333.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight333.4
XLogP32.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Exact Mass333.15896025
Monoisotopic Mass333.15896025
Topological Polar Surface Area71.3 Ų
Heavy Atom Count25
Formal Charge0
Complexity522
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

Alternative Products

CatalogName
T210740-01ZINC000081009201

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