4-cyano-N-[4-({[8-methyl-2-(methylamino)quinazolin-4-yl]amino}methyl)phenyl]benzamide trifluoroacetate salt

ID: ALA3928449

PubChem CID: 134140848

Max Phase: Preclinical

Molecular Formula: C27H23F3N6O3

Molecular Weight: 422.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNc1nc(NCc2ccc(NC(=O)c3ccc(C#N)cc3)cc2)c2cccc(C)c2n1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C25H22N6O.C2HF3O2/c1-16-4-3-5-21-22(16)30-25(27-2)31-23(21)28-15-18-8-12-20(13-9-18)29-24(32)19-10-6-17(14-26)7-11-19;3-2(4,5)1(6)7/h3-13H,15H2,1-2H3,(H,29,32)(H2,27,28,30,31);(H,6,7)

Standard InChI Key:  ZNENUUSDVKLJOW-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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M  END

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: 422.49

Molecular Weight (Monoisotopic): 422.1855

AlogP: 4.72

#Rotatable Bonds: 6

Polar Surface Area: 102.73

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.71

CX LogP: 4.83

CX LogD: 4.75

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.42

Np Likeness Score: -1.63

References

1.  (2009)  Amino-substituted quinazoline derivatives as inhibitors of Beta-catenin/TCF-4 pathway and cancer treatment agents, 

Source

Source(1):

• Patent Bioactivity Data