ID: ALA4203838

Max Phase: Preclinical

Molecular Formula: C12H11N3O

Molecular Weight: 213.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1ncccc1C(=O)Nc1ccccc1

Standard InChI:  InChI=1S/C12H11N3O/c13-11-10(7-4-8-14-11)12(16)15-9-5-2-1-3-6-9/h1-8H,(H2,13,14)(H,15,16)

Standard InChI Key:  APYCULMNNNDZEY-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: 213.24

Molecular Weight (Monoisotopic): 213.0902

AlogP: 1.92

#Rotatable Bonds: 2

Polar Surface Area: 68.01

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.41

CX LogP: 2.26

CX LogD: 2.26

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.80

Np Likeness Score: -1.45

References

1. Kwiatkowski J, Liu B, Tee DHY, Chen G, Ahmad NHB, Wong YX, Poh ZY, Ang SH, Tan ESW, Ong EH, Nurul Dinie, Poulsen A, Pendharkar V, Sangthongpitag K, Lee MA, Sepramaniam S, Ho SY, Cherian J, Hill J, Keller TH, Hung AW..  (2018)  Fragment-Based Drug Discovery of Potent Protein Kinase C Iota Inhibitors.,  61  (10): [PMID:29688013] [10.1021/acs.jmedchem.8b00060]

2. Kwiatkowski J, Baburajendran N, Poulsen A, Liu B, Tee DHY, Wong YX, Poh ZY, Ong EH, Dinie N, Cherian J, Jansson AE, Hill J, Keller TH, Hung AW..  (2019)  Fragment-based Discovery of a Small-Molecule Protein Kinase C-iota Inhibitor Binding Post-kinase Domain Residues.,  10  (3): [PMID:30891133] [10.1021/acsmedchemlett.8b00546]

Source

Source(1):

• Scientific Literature