ID: ALA2348734

Max Phase: Preclinical

Molecular Formula: C12H11N3O2

Molecular Weight: 229.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)Nc1cc(-c2ccccc2)c(=O)[nH]n1

Standard InChI:  InChI=1S/C12H11N3O2/c1-8(16)13-11-7-10(12(17)15-14-11)9-5-3-2-4-6-9/h2-7H,1H3,(H,15,17)(H,13,14,16)

Standard InChI Key:  YLTAJJJPAWSRTK-UHFFFAOYSA-N

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

Properties

Molecular Weight: 229.24

Molecular Weight (Monoisotopic): 229.0851

AlogP: 1.40

#Rotatable Bonds: 2

Polar Surface Area: 74.85

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.55

CX Basic pKa:

CX LogP: 0.46

CX LogD: 0.45

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.82

Np Likeness Score: -1.04

References

1. Elagawany M, Ibrahim MA, Ali Ahmed HE, El-Etrawy ASh, Ghiaty A, Abdel-Samii ZK, El-Feky SA, Bajorath J..  (2013)  Design, synthesis, and molecular modelling of pyridazinone and phthalazinone derivatives as protein kinases inhibitors.,  23  (7): [PMID:23453843] [10.1016/j.bmcl.2013.02.027]

Source

Source(1):

• Scientific Literature