3-(4-fluorostyryl)-2-(pyridin-4-yl)quinazolin-4(3H)-one

ID: ALA5278374

Max Phase: Preclinical

Molecular Formula: C21H14FN3O

Molecular Weight: 343.36

Names and Identifiers

Canonical SMILES:  O=c1c2ccccc2nc(-c2ccncc2)n1/C=C/c1ccc(F)cc1

Standard InChI:  InChI=1S/C21H14FN3O/c22-17-7-5-15(6-8-17)11-14-25-20(16-9-12-23-13-10-16)24-19-4-2-1-3-18(19)21(25)26/h1-14H/b14-11+

Standard InChI Key:  CUWUEDGOFPDUQW-SDNWHVSQSA-N

Molfile:  

 
     RDKit          2D

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    0.0002   -0.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -0.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    0.4109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0015    0.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128    0.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4273    0.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1449    0.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8550    0.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8550    1.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1403    2.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4273    1.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5694    2.0589    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4307    0.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4307    1.6483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4256   -0.8264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8531   -0.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5694   -0.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5694    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550    0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149   -0.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4268   -0.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4268   -1.6472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7167   -2.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002   -1.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
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  9 12  1  0
  3 13  1  0
 13 14  2  0
 15 13  1  0
 16 15  2  0
 16 17  1  0
 17  2  2  0
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 20 19  1  0
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 15 21  1  0
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 23 22  1  0
 24 23  2  0
 25 24  1  0
 26 25  2  0
  1 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5278374

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 343.36

Molecular Weight (Monoisotopic): 343.1121

AlogP: 4.23

#Rotatable Bonds: 3

Polar Surface Area: 47.78

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.65

CX LogP: 3.88

CX LogD: 3.88

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.56

Np Likeness Score: -0.83

References

1. Alagarsamy V, Chitra K, Saravanan G, Solomon VR, Sulthana MT, Narendhar B..  (2018)  An overview of quinazolines: Pharmacological significance and recent developments.,  151  [PMID:29656203] [10.1016/j.ejmech.2018.03.076]

Source

Source(1):

• Scientific Literature