(4-Chloro-2-fluoro-phenyl)-[6-methoxy-7-(thiophen-3-ylmethoxy)-quinazolin-4-yl]-amine

ID: ALA151067

Chembl Id: CHEMBL151067

PubChem CID: 5329023

Max Phase: Preclinical

Molecular Formula: C20H15ClFN3O2S

Molecular Weight: 415.88

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCc1ccsc1

Standard InChI:  InChI=1S/C20H15ClFN3O2S/c1-26-18-7-14-17(8-19(18)27-9-12-4-5-28-10-12)23-11-24-20(14)25-16-3-2-13(21)6-15(16)22/h2-8,10-11H,9H2,1H3,(H,23,24,25)

Standard InChI Key:  ORADRWKXLYIOGS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA151067

   N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(thiophen-3-ylmethoxy)quinazolin-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: 415.88

Molecular Weight (Monoisotopic): 415.0558

AlogP: 5.82

#Rotatable Bonds: 6

Polar Surface Area: 56.27

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.46

CX LogP: 5.40

CX LogD: 5.40

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.43

Np Likeness Score: -1.93

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