(4-Chloro-2-fluoro-phenyl)-[7-(2-imidazol-1-yl-ethoxy)-6-methoxy-quinazolin-4-yl]-amine

ID: ALA147192

Chembl Id: CHEMBL147192

PubChem CID: 5329025

Max Phase: Preclinical

Molecular Formula: C20H17ClFN5O2

Molecular Weight: 413.84

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCn1ccnc1

Standard InChI:  InChI=1S/C20H17ClFN5O2/c1-28-18-9-14-17(10-19(18)29-7-6-27-5-4-23-12-27)24-11-25-20(14)26-16-3-2-13(21)8-15(16)22/h2-5,8-12H,6-7H2,1H3,(H,24,25,26)

Standard InChI Key:  LBIOYXLVKZXBHX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA147192

   Anilinoquinazoline deriv. 27

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: 413.84

Molecular Weight (Monoisotopic): 413.1055

AlogP: 4.45

#Rotatable Bonds: 7

Polar Surface Area: 74.09

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.49

CX LogP: 3.80

CX LogD: 3.76

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.48

Np Likeness Score: -1.77

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]

Source

Source(1):

• Scientific Literature