8-Fluoro-2-methylquinazolin-4(3H)-one

ID: ALA4550719

PubChem CID: 136360317

Max Phase: Preclinical

Molecular Formula: C9H7FN2O

Molecular Weight: 178.17

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nc2c(F)cccc2c(=O)[nH]1

Standard InChI:  InChI=1S/C9H7FN2O/c1-5-11-8-6(9(13)12-5)3-2-4-7(8)10/h2-4H,1H3,(H,11,12,13)

Standard InChI Key:  BQOQWCHJNDCGLQ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 13 14  0  0  0  0  0  0  0  0999 V2000
   27.1434   -2.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1422   -3.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8503   -3.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8485   -1.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5571   -2.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5559   -3.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2660   -3.5606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.9818   -3.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9830   -2.3262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.2684   -1.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2684   -1.0931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.6884   -3.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8500   -4.3734    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  5 10  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
  8 12  1  0
  3 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4550719

   ---

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: 178.17

Molecular Weight (Monoisotopic): 178.0542

AlogP: 1.37

#Rotatable Bonds: ┄

Polar Surface Area: 45.75

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.83

CX Basic pKa: 2.51

CX LogP: 0.92

CX LogD: 0.91

Aromatic Rings: 2

Heavy Atoms: 13

QED Weighted: 0.66

Np Likeness Score: -1.76

References

1. Shao X, AbdelKhalek A, Abutaleb NS, Velagapudi UK, Yoganathan S, Seleem MN, Talele TT..  (2019)  Chemical Space Exploration around Thieno[3,2-d]pyrimidin-4(3H)-one Scaffold Led to a Novel Class of Highly Active Clostridium difficile Inhibitors.,  62  (21): [PMID:31584822] [10.1021/acs.jmedchem.9b01198]

Source

Source(1):

• Scientific Literature