4-Chloro-8-fluoro-11H-pyrido[2,1-b]quinazolin-11-one

ID: ALA4172500

PubChem CID: 145950971

Max Phase: Preclinical

Molecular Formula: C12H6ClFN2O

Molecular Weight: 248.64

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1c2cccc(Cl)c2nc2ccc(F)cn12

Standard InChI:  InChI=1S/C12H6ClFN2O/c13-9-3-1-2-8-11(9)15-10-5-4-7(14)6-16(10)12(8)17/h1-6H

Standard InChI Key:  YNZHOANPDIANBQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 19  0  0  0  0  0  0  0  0999 V2000
    1.2491  -12.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2480  -13.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9560  -13.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9542  -12.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6629  -12.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6663  -13.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3786  -13.8335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3719  -12.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0888  -12.5951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0944  -13.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8093  -13.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5232  -13.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5176  -12.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7981  -12.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3674  -11.3659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9546  -14.6502    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2229  -12.1726    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
 13 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4172500

   ---

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: 248.64

Molecular Weight (Monoisotopic): 248.0153

AlogP: 2.64

#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: 3.11

CX LogP: 2.47

CX LogD: 2.47

Aromatic Rings: 3

Heavy Atoms: 17

QED Weighted: 0.57

Np Likeness Score: -2.11

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