4-Fluoro-11H-pyrido[2,1-b]quinazolin-11-one

ID: ALA4168352

PubChem CID: 125492994

Max Phase: Preclinical

Molecular Formula: C12H7FN2O

Molecular Weight: 214.20

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1c2cccc(F)c2nc2ccccn12

Standard InChI:  InChI=1S/C12H7FN2O/c13-9-5-3-4-8-11(9)14-10-6-1-2-7-15(10)12(8)16/h1-7H

Standard InChI Key:  HNCDFJGLXRQYGP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 18  0  0  0  0  0  0  0  0999 V2000
   12.9498  -12.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9487  -13.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6567  -14.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6549  -12.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3636  -12.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3669  -13.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0793  -14.0110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0725  -12.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7895  -12.7725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7951  -13.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5100  -14.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2239  -13.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2183  -12.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4988  -12.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0681  -11.5434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6553  -14.8277    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  8  1  0
  6  7  1  0
  7 10  2  0
  9  8  1  0
  9 10  1  0
  9 14  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  8 15  2  0
  3 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4168352

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 214.20

Molecular Weight (Monoisotopic): 214.0542

AlogP: 1.99

#Rotatable Bonds: ┄

Polar Surface Area: 34.37

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.74

CX LogP: 1.96

CX LogD: 1.96

Aromatic Rings: 3

Heavy Atoms: 16

QED Weighted: 0.54

Np Likeness Score: -2.21

References

1. Sen T, Neog K, Sarma S, Manna P, Deka Boruah HP, Gogoi P, Singh AK..  (2018)  Efflux pump inhibition by 11H-pyrido[2,1-b]quinazolin-11-one analogues in mycobacteria.,  26  (17): [PMID:30190182] [10.1016/j.bmc.2018.08.034]

Source

Source(1):

• Scientific Literature