ID: ALA5266439

Max Phase: Preclinical

Molecular Formula: C19H17BrN2O3

Molecular Weight: 401.26

Representations

Canonical SMILES:  COc1ccc(OC)c(/C=C/n2c(C)nc3ccc(Br)cc3c2=O)c1

Standard InChI:  InChI=1S/C19H17BrN2O3/c1-12-21-17-6-4-14(20)11-16(17)19(23)22(12)9-8-13-10-15(24-2)5-7-18(13)25-3/h4-11H,1-3H3/b9-8+

Standard InChI Key:  WKUUDDDUCTZXME-CMDGGOBGSA-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: 401.26

Molecular Weight (Monoisotopic): 400.0423

AlogP: 4.11

#Rotatable Bonds: 4

Polar Surface Area: 53.35

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.65

CX LogP: 3.56

CX LogD: 3.56

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.66

Np Likeness Score: -0.63

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