(4-Chloro-phenyl)-(6,7-dimethoxy-quinazolin-4-yl)-amine

ID: ALA147138

Chembl Id: CHEMBL147138

PubChem CID: 1475052

Max Phase: Preclinical

Molecular Formula: C16H14ClN3O2

Molecular Weight: 315.76

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc2ncnc(Nc3ccc(Cl)cc3)c2cc1OC

Standard InChI:  InChI=1S/C16H14ClN3O2/c1-21-14-7-12-13(8-15(14)22-2)18-9-19-16(12)20-11-5-3-10(17)4-6-11/h3-9H,1-2H3,(H,18,19,20)

Standard InChI Key:  LHGGYEWCVWOGFX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA147138

   N-(4-chlorophenyl)-6,7-dimethoxyquinazolin-4-amine

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

Calculated Properties

Molecular Weight: 315.76

Molecular Weight (Monoisotopic): 315.0775

AlogP: 4.04

#Rotatable Bonds: 4

Polar Surface Area: 56.27

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.67

CX LogP: 3.75

CX LogD: 3.75

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.79

Np Likeness Score: -1.04

References

1. Hennequin LF, Thomas AP, Johnstone C, Stokes ES, Plé PA, Lohmann JJ, Ogilvie DJ, Dukes M, Wedge SR, Curwen JO, Kendrew J, Lambert-van der Brempt C..  (1999)  Design and structure-activity relationship of a new class of potent VEGF receptor tyrosine kinase inhibitors.,  42  (26): [PMID:10639280] [10.1021/jm990345w]

2. Kawakami JK, Martinez Y, Sasaki B, Harris M, Kurata WE, Lau AF..  (2011)  Investigation of a novel molecular descriptor for the lead optimization of 4-aminoquinazolines as vascular endothelial growth factor receptor-2 inhibitors: application for quantitative structure-activity relationship analysis in lead optimization.,  21  (5): [PMID:21306896] [10.1016/j.bmcl.2011.01.037]

Source

Source(1):

• Scientific Literature