N-(3,4-dichlorophenyl)-6-(methyloxy)-7-[({2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}methyl)oxy]quinazolin-4-amine

ID: ALA3983201

PubChem CID: 57802718

Max Phase: Preclinical

Molecular Formula: C26H17Cl2F3N4O2S

Molecular Weight: 577.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc2c(Nc3ccc(Cl)c(Cl)c3)ncnc2cc1OCc1csc(-c2ccc(C(F)(F)F)cc2)n1

Standard InChI:  InChI=1S/C26H17Cl2F3N4O2S/c1-36-22-9-18-21(32-13-33-24(18)34-16-6-7-19(27)20(28)8-16)10-23(22)37-11-17-12-38-25(35-17)14-2-4-15(5-3-14)26(29,30)31/h2-10,12-13H,11H2,1H3,(H,32,33,34)

Standard InChI Key:  RSQKKUZJTBAHBG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA3983201

   US9796704, Entry 222

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: 577.42

Molecular Weight (Monoisotopic): 576.0401

AlogP: 8.41

#Rotatable Bonds: 7

Polar Surface Area: 69.16

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 4.60

CX LogP: 7.72

CX LogD: 7.72

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.21

Np Likeness Score: -1.71

References

1.  (2009)  Receptor-type kinase modulators and methods of use, 

Source

Source(1):

• Patent Bioactivity Data