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

ID: ALA147180

Chembl Id: CHEMBL147180

PubChem CID: 5329018

Max Phase: Preclinical

Molecular Formula: C21H22ClFN4O2

Molecular Weight: 416.88

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCN1CCCC1

Standard InChI:  InChI=1S/C21H22ClFN4O2/c1-28-19-11-15-18(12-20(19)29-9-8-27-6-2-3-7-27)24-13-25-21(15)26-17-5-4-14(22)10-16(17)23/h4-5,10-13H,2-3,6-9H2,1H3,(H,24,25,26)

Standard InChI Key:  MRGFIKKMPYGMGF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA147180

   Anilinoquinazoline deriv. 20

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: 416.88

Molecular Weight (Monoisotopic): 416.1415

AlogP: 4.65

#Rotatable Bonds: 7

Polar Surface Area: 59.51

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.49

CX LogP: 4.32

CX LogD: 3.20

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.60

Np Likeness Score: -1.64

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