(S)-N-(4-(1-(2-(dimethylamino)-7-methylquinazolin-4-ylamino)ethyl)phenyl)-4-fluorobenzamide

ID: ALA3971423

PubChem CID: 68941419

Max Phase: Preclinical

Molecular Formula: C26H26FN5O

Molecular Weight: 443.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc2c(N[C@@H](C)c3ccc(NC(=O)c4ccc(F)cc4)cc3)nc(N(C)C)nc2c1

Standard InChI:  InChI=1S/C26H26FN5O/c1-16-5-14-22-23(15-16)30-26(32(3)4)31-24(22)28-17(2)18-8-12-21(13-9-18)29-25(33)19-6-10-20(27)11-7-19/h5-15,17H,1-4H3,(H,29,33)(H,28,30,31)/t17-/m0/s1

Standard InChI Key:  FDQIPUBUNUJHCQ-KRWDZBQOSA-N

Molfile:  

     RDKit          2D

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    5.8804   -5.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8804   -5.9308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1713   -6.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4622   -5.9308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5854   -3.8878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1267   -5.1136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8317   -4.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5407   -5.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2457   -4.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9548   -5.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9548   -5.9308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2457   -6.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5407   -5.9308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6639   -6.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4176   -6.3394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4176   -7.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7085   -5.9308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 32  1  0
 31 33  1  0
 21 31  1  0
 19 23  1  0
 17 19  1  0
 14 17  1  0
  9 11  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3971423

   N-[4-[(1S)-1-[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]ethyl]phenyl]-4-fluorobenzamide

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: 443.53

Molecular Weight (Monoisotopic): 443.2121

AlogP: 5.57

#Rotatable Bonds: 6

Polar Surface Area: 70.15

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 6.99

CX LogP: 6.17

CX LogD: 6.03

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.41

Np Likeness Score: -1.72

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