ID: ALA188730

Max Phase: Preclinical

Molecular Formula: C10H10N2O

Molecular Weight: 174.20

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc2nc(N)ccc2c1

Standard InChI:  InChI=1S/C10H10N2O/c1-13-8-3-4-9-7(6-8)2-5-10(11)12-9/h2-6H,1H3,(H2,11,12)

Standard InChI Key:  IADRCPCBGGCJKR-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: 174.20

Molecular Weight (Monoisotopic): 174.0793

AlogP: 1.83

#Rotatable Bonds: 1

Polar Surface Area: 48.14

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.25

CX LogP: 1.74

CX LogD: 1.71

Aromatic Rings: 2

Heavy Atoms: 13

QED Weighted: 0.72

Np Likeness Score: -0.23

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