ID: ALA5282552

Max Phase: Preclinical

Molecular Formula: C11H12N2O

Molecular Weight: 188.23

Representations

Canonical SMILES:  CCCn1cnc2ccccc2c1=O

Standard InChI:  InChI=1S/C11H12N2O/c1-2-7-13-8-12-10-6-4-3-5-9(10)11(13)14/h3-6,8H,2,7H2,1H3

Standard InChI Key:  XUULXKORCSQLNN-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 188.23

Molecular Weight (Monoisotopic): 188.0950

AlogP: 1.81

#Rotatable Bonds: 2

Polar Surface Area: 34.89

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.98

CX LogP: 1.83

CX LogD: 1.83

Aromatic Rings: 2

Heavy Atoms: 14

QED Weighted: 0.72

Np Likeness Score: -1.46

References

1. Alagarsamy V, Chitra K, Saravanan G, Solomon VR, Sulthana MT, Narendhar B..  (2018)  An overview of quinazolines: Pharmacological significance and recent developments.,  151  [PMID:29656203] [10.1016/j.ejmech.2018.03.076]

Source

Source(1):

• Scientific Literature