SID858667

ID: ALA1584950

Chembl Id: CHEMBL1584950

Cas Number: 370872-09-6

PubChem CID: 659976

Max Phase: Preclinical

Molecular Formula: C16H11NO3

Molecular Weight: 265.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Oc1cccc2c(O)nccc12)c1ccccc1

Standard InChI:  InChI=1S/C16H11NO3/c18-15-13-7-4-8-14(12(13)9-10-17-15)20-16(19)11-5-2-1-3-6-11/h1-10H,(H,17,18)

Standard InChI Key:  FFWUPFYTTMMSTH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1584950

   (1-oxo-2H-isoquinolin-5-yl) benzoate

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 265.27

Molecular Weight (Monoisotopic): 265.0739

AlogP: 3.16

#Rotatable Bonds: 2

Polar Surface Area: 59.42

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.82

CX Basic pKa: 1.90

CX LogP: 3.70

CX LogD: 3.70

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.57

Np Likeness Score: -0.45

References

1. PubChem BioAssay data set, 

2. Sunderland PT, Woon EC, Dhami A, Bergin AB, Mahon MF, Wood PJ, Jones LA, Tully SR, Lloyd MD, Thompson AS, Javaid H, Martin NM, Threadgill MD..  (2011)  5-Benzamidoisoquinolin-1-ones and 5-(ω-carboxyalkyl)isoquinolin-1-ones as isoform-selective inhibitors of poly(ADP-ribose) polymerase 2 (PARP-2).,  54  (7): [PMID:21417348] [10.1021/jm1010918]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays