SID4243930

ID: ALA1329044

Chembl Id: CHEMBL1329044

PubChem CID: 3238600

Max Phase: Preclinical

Molecular Formula: C12H14N2O2

Molecular Weight: 218.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCN1Cc2cccc(C(N)=O)c2C1=O

Standard InChI:  InChI=1S/C12H14N2O2/c1-2-6-14-7-8-4-3-5-9(11(13)15)10(8)12(14)16/h3-5H,2,6-7H2,1H3,(H2,13,15)

Standard InChI Key:  IPJVKKPTQCQECT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1329044

   3-Oxo-2-propylisoindoline-4-carboxamide

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: 218.26

Molecular Weight (Monoisotopic): 218.1055

AlogP: 1.15

#Rotatable Bonds: 3

Polar Surface Area: 63.40

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.25

CX Basic pKa: ┄

CX LogP: 0.75

CX LogD: 0.75

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.83

Np Likeness Score: -0.69

References

1. PubChem BioAssay data set, 

2. Papeo G, Posteri H, Borghi D, Busel AA, Caprera F, Casale E, Ciomei M, Cirla A, Corti E, D'Anello M, Fasolini M, Forte B, Galvani A, Isacchi A, Khvat A, Krasavin MY, Lupi R, Orsini P, Perego R, Pesenti E, Pezzetta D, Rainoldi S, Riccardi-Sirtori F, Scolaro A, Sola F, Zuccotto F, Felder ER, Donati D, Montagnoli A..  (2015)  Discovery of 2-[1-(4,4-Difluorocyclohexyl)piperidin-4-yl]-6-fluoro-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide (NMS-P118): A Potent, Orally Available, and Highly Selective PARP-1 Inhibitor for Cancer Therapy.,  58  (17): [PMID:26222319] [10.1021/acs.jmedchem.5b00680]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays