ID: ALA5271668

Max Phase: Preclinical

Molecular Formula: C11H9BrN2O

Molecular Weight: 265.11

Representations

Canonical SMILES:  C=CCn1cnc2ccc(Br)cc2c1=O

Standard InChI:  InChI=1S/C11H9BrN2O/c1-2-5-14-7-13-10-4-3-8(12)6-9(10)11(14)15/h2-4,6-7H,1,5H2

Standard InChI Key:  WJTJASVEEKJBKN-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: 265.11

Molecular Weight (Monoisotopic): 263.9898

AlogP: 2.35

#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: 4.83

CX LogP: 2.45

CX LogD: 2.45

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.78

Np Likeness Score: -1.36

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