3-(2,3-dichlorostyryl)-2-methylquinazolin-4(3H)-one

ID: ALA5280821

Max Phase: Preclinical

Molecular Formula: C17H12Cl2N2O

Molecular Weight: 331.20

Names and Identifiers

Canonical SMILES:  Cc1nc2ccccc2c(=O)n1/C=C/c1cccc(Cl)c1Cl

Standard InChI:  InChI=1S/C17H12Cl2N2O/c1-11-20-15-8-3-2-6-13(15)17(22)21(11)10-9-12-5-4-7-14(18)16(12)19/h2-10H,1H3/b10-9+

Standard InChI Key:  YRVKHNPJRUNYRW-MDZDMXLPSA-N

Molfile:  

 
     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.3567   -1.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3577   -1.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3577   -0.6178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3549   -0.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0693   -0.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7840   -0.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5013   -0.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2129   -0.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2129    0.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4967    1.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7840    0.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0695    1.0321    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4967    1.8552    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0743   -0.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0743    0.6195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868   -0.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868   -1.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0692   -1.8552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4967   -1.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2129   -1.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2129   -0.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4985   -0.2044    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
 11  6  2  0
 11 12  1  0
 10 13  1  0
  3 14  1  0
 14 15  2  0
 16 14  1  0
 17 16  2  0
 17 18  1  0
 18  2  2  0
 19 17  1  0
 20 19  2  0
 21 20  1  0
 22 21  2  0
 16 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5280821

   ---

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: 331.20

Molecular Weight (Monoisotopic): 330.0327

AlogP: 4.64

#Rotatable Bonds: 2

Polar Surface Area: 34.89

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.87

CX LogP: 4.31

CX LogD: 4.31

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.69

Np Likeness Score: -0.96

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