6-Bromo-3-(4-fluorostyryl)-2-methylquinazolin-4(3H)-one

ID: ALA5281136

Max Phase: Preclinical

Molecular Formula: C17H12BrFN2O

Molecular Weight: 359.20

Names and Identifiers

Canonical SMILES:  Cc1nc2ccc(Br)cc2c(=O)n1/C=C/c1ccc(F)cc1

Standard InChI:  InChI=1S/C17H12BrFN2O/c1-11-20-16-7-4-13(18)10-15(16)17(22)21(11)9-8-12-2-5-14(19)6-3-12/h2-10H,1H3/b9-8+

Standard InChI Key:  BQRZMMLPFCJDKE-CMDGGOBGSA-N

Molfile:  

 
     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -3.9264    0.2083    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2120   -0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2120   -1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4959   -1.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859   -1.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0683   -1.4426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -1.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -1.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -0.2053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3556    0.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0700   -0.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7845    0.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5019   -0.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2120    0.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2120    1.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4973    1.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7845    1.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9264    1.4426    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0734    0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0734    1.0319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859   -0.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4976    0.2080    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  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 12  2  0
 15 18  1  0
  9 19  1  0
 19 20  2  0
 21 19  1  0
  5 21  2  0
 21 22  1  0
 22  2  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA5281136

   ---

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: 359.20

Molecular Weight (Monoisotopic): 358.0117

AlogP: 4.23

#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: 4.70

CX LogP: 4.02

CX LogD: 4.02

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