3-[6-Methoxy-7-(2-methoxy-ethoxy)-quinazolin-4-ylamino]-phenol

ID: ALA421961

Chembl Id: CHEMBL421961

PubChem CID: 5329012

Max Phase: Preclinical

Molecular Formula: C18H19N3O4

Molecular Weight: 341.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COCCOc1cc2ncnc(Nc3cccc(O)c3)c2cc1OC

Standard InChI:  InChI=1S/C18H19N3O4/c1-23-6-7-25-17-10-15-14(9-16(17)24-2)18(20-11-19-15)21-12-4-3-5-13(22)8-12/h3-5,8-11,22H,6-7H2,1-2H3,(H,19,20,21)

Standard InChI Key:  UXTWDPHPOWZONL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA421961

   Anilinoquinazoline deriv. 12

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: 341.37

Molecular Weight (Monoisotopic): 341.1376

AlogP: 3.11

#Rotatable Bonds: 7

Polar Surface Area: 85.73

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.67

CX Basic pKa: 4.62

CX LogP: 2.79

CX LogD: 2.79

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.64

Np Likeness Score: -0.77

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