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

ID: ALA4166529

PubChem CID: 101910765

Max Phase: Preclinical

Molecular Formula: C12H7FN2O

Molecular Weight: 214.20

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1c2ccc(F)cc2nc2ccccn12

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

Standard InChI Key:  MJJZERWJSIDIOV-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 18  0  0  0  0  0  0  0  0999 V2000
   19.8464   -5.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8453   -6.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5533   -7.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5515   -5.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2602   -5.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2635   -6.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9759   -7.2134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9691   -5.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6861   -5.9750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6917   -6.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4066   -7.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1205   -6.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1149   -5.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3954   -5.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9647   -4.7459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1372   -7.2120    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
  2 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4166529

   3-Fluoropyrido[2,1-b]quinazolin-11-one

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: 4.87

CX LogP: 1.96

CX LogD: 1.96

Aromatic Rings: 3

Heavy Atoms: 16

QED Weighted: 0.54

Np Likeness Score: -2.26

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