(4-Chloro-2-fluoro-phenyl)-{6-methoxy-7-[2-(2-morpholin-4-yl-ethoxy)-ethoxy]-quinazolin-4-yl}-amine

ID: ALA356658

Chembl Id: CHEMBL356658

PubChem CID: 5329022

Max Phase: Preclinical

Molecular Formula: C23H26ClFN4O4

Molecular Weight: 476.94

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCOCCN1CCOCC1

Standard InChI:  InChI=1S/C23H26ClFN4O4/c1-30-21-13-17-20(26-15-27-23(17)28-19-3-2-16(24)12-18(19)25)14-22(21)33-11-10-32-9-6-29-4-7-31-8-5-29/h2-3,12-15H,4-11H2,1H3,(H,26,27,28)

Standard InChI Key:  SPRJHDMLXZXXRJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA356658

   Anilinoquinazoline deriv. 24

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: 476.94

Molecular Weight (Monoisotopic): 476.1627

AlogP: 3.90

#Rotatable Bonds: 10

Polar Surface Area: 77.97

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.76

CX LogP: 3.64

CX LogD: 3.55

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.44

Np Likeness Score: -1.76

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