ID: ALA188851

Max Phase: Preclinical

Molecular Formula: C11H10N2O

Molecular Weight: 186.21

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)Nc1ccc2ccccc2n1

Standard InChI:  InChI=1S/C11H10N2O/c1-8(14)12-11-7-6-9-4-2-3-5-10(9)13-11/h2-7H,1H3,(H,12,13,14)

Standard InChI Key:  IOFUTXAOWYNJFY-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: 186.21

Molecular Weight (Monoisotopic): 186.0793

AlogP: 2.19

#Rotatable Bonds: 1

Polar Surface Area: 41.99

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.20

CX Basic pKa: 3.44

CX LogP: 1.96

CX LogD: 1.96

Aromatic Rings: 2

Heavy Atoms: 14

QED Weighted: 0.74

Np Likeness Score: -1.37

References

1. Inglis SR, Stojkoski C, Branson KM, Cawthray JF, Fritz D, Wiadrowski E, Pyke SM, Booker GW..  (2004)  Identification and specificity studies of small-molecule ligands for SH3 protein domains.,  47  (22): [PMID:15481978] [10.1021/jm049533z]

2. Solbak SMØ, Zang J, Narayanan D, Høj LJ, Bucciarelli S, Softley C, Meier S, Langkilde AE, Gotfredsen CH, Sattler M, Bach A..  (2020)  Developing Inhibitors of the p47phox-p22phox Protein-Protein Interaction by Fragment-Based Drug Discovery.,  63  (3): [PMID:31922756] [10.1021/acs.jmedchem.9b01492]

Source

Source(1):

• Scientific Literature