(E)-2-(3-(Pyridin-4-yl)acryloyl)quinazolin-4(3H)-one

ID: ALA4513665

PubChem CID: 155539081

Max Phase: Preclinical

Molecular Formula: C16H11N3O2

Molecular Weight: 277.28

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(/C=C/c1ccncc1)c1nc2ccccc2c(=O)[nH]1

Standard InChI:  InChI=1S/C16H11N3O2/c20-14(6-5-11-7-9-17-10-8-11)15-18-13-4-2-1-3-12(13)16(21)19-15/h1-10H,(H,18,19,21)/b6-5+

Standard InChI Key:  AMACDAISSJCWKK-AATRIKPKSA-N

Molfile:  

 
     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
    9.4098  -14.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1195  -14.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1166  -13.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4080  -13.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7018  -14.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7059  -13.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021  -13.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2897  -13.6870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2856  -14.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939  -14.9221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0073  -12.4658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5754  -14.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8702  -14.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5705  -15.7280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1600  -14.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4548  -14.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4639  -13.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7595  -13.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0484  -13.6657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0461  -14.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7511  -14.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  6  2  0
  5 10  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  7 11  2  0
  9 12  1  0
 12 13  1  0
 12 14  2  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4513665

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 277.28

Molecular Weight (Monoisotopic): 277.0851

AlogP: 2.21

#Rotatable Bonds: 3

Polar Surface Area: 75.71

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.90

CX Basic pKa: 5.14

CX LogP: 2.20

CX LogD: 2.11

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.59

Np Likeness Score: -0.53

References

1. Han X, Peng B, Xiao BB, Sheng-Li Cao, Yang CR, Wang WZ, Wang FC, Li HY, Yuan XL, Shi R, Liao J, Wang H, Li J, Xu X..  (2019)  Synthesis and evaluation of chalcone analogues containing a 4-oxoquinazolin-2-yl group as potential anti-tumor agents.,  162  [PMID:30472605] [10.1016/j.ejmech.2018.11.034]

Source

Source(1):

• Scientific Literature