1-(3,4-difluorobenzyl)-N-[4-((1S)-1-{[2-(dimethylamino)-7-methylquinazolin-4-yl]amino}ethyl)phenyl]piperidine-4-carboxamide

ID: ALA3983546

PubChem CID: 68945779

Max Phase: Preclinical

Molecular Formula: C32H36F2N6O

Molecular Weight: 558.68

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc2c(N[C@@H](C)c3ccc(NC(=O)C4CCN(Cc5ccc(F)c(F)c5)CC4)cc3)nc(N(C)C)nc2c1

Standard InChI:  InChI=1S/C32H36F2N6O/c1-20-5-11-26-29(17-20)37-32(39(3)4)38-30(26)35-21(2)23-7-9-25(10-8-23)36-31(41)24-13-15-40(16-14-24)19-22-6-12-27(33)28(34)18-22/h5-12,17-18,21,24H,13-16,19H2,1-4H3,(H,36,41)(H,35,37,38)/t21-/m0/s1

Standard InChI Key:  JMWWPTLJPVTWTM-NRFANRHFSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3983546

   1-[(3,4-difluorophenyl)methyl]-N-[4-[(1S)-1-[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]ethyl]phenyl]piperidine-4-carboxamide

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: 558.68

Molecular Weight (Monoisotopic): 558.2919

AlogP: 6.31

#Rotatable Bonds: 8

Polar Surface Area: 73.39

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 7.57

CX LogP: 6.67

CX LogD: 6.21

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.26

Np Likeness Score: -2.02

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