ID: ALA4465324

Max Phase: Preclinical

Molecular Formula: C11H8N4

Molecular Weight: 196.21

Molecule Type: Unknown

Representations

Canonical SMILES:  Nc1ncc2ccc3ccncc3c2n1

Standard InChI:  InChI=1S/C11H8N4/c12-11-14-5-8-2-1-7-3-4-13-6-9(7)10(8)15-11/h1-6H,(H2,12,14,15)

Standard InChI Key:  OJLGRJAYJZLONT-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 196.21

Molecular Weight (Monoisotopic): 196.0749

AlogP: 1.76

#Rotatable Bonds: 0

Polar Surface Area: 64.69

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.93

CX LogP: 1.05

CX LogD: 1.05

Aromatic Rings: 3

Heavy Atoms: 15

QED Weighted: 0.56

Np Likeness Score: -0.36

References

1. Zeinyeh W, Esvan YJ, Josselin B, Baratte B, Bach S, Nauton L, Théry V, Ruchaud S, Anizon F, Giraud F, Moreau P..  (2019)  Kinase inhibitions in pyrido[4,3-h] and [3,4-g]quinazolines: Synthesis, SAR and molecular modeling studies.,  27  (10): [PMID:30967303] [10.1016/j.bmc.2019.04.005]

2. Haghighijoo Z, Zamani L, Moosavi F, Emami S..  (2022)  Therapeutic potential of quinazoline derivatives for Alzheimer's disease: A comprehensive review.,  227  [PMID:34742016] [10.1016/j.ejmech.2021.113949]

Source

Source(1):

• Scientific Literature