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

ID: ALA4174441

PubChem CID: 132917008

Max Phase: Preclinical

Molecular Formula: C12H7ClN2O

Molecular Weight: 230.65

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1c2cccc(Cl)c2nc2ccccn12

Standard InChI:  InChI=1S/C12H7ClN2O/c13-9-5-3-4-8-11(9)14-10-6-1-2-7-15(10)12(8)16/h1-7H

Standard InChI Key:  IMTKKZFGGCXVCS-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 18  0  0  0  0  0  0  0  0999 V2000
    1.0634   -8.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0623   -9.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7703   -9.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7685   -8.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4771   -8.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4805   -9.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1929   -9.7806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1861   -8.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9031   -8.5421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9087   -9.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6236   -9.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3375   -9.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3318   -8.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6123   -8.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1816   -7.3130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7689  -10.5973    0.0000 Cl  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:

   

   ALA4174441

   ---

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: 230.65

Molecular Weight (Monoisotopic): 230.0247

AlogP: 2.50

#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: 3.60

CX LogP: 2.42

CX LogD: 2.42

Aromatic Rings: 3

Heavy Atoms: 16

QED Weighted: 0.56

Np Likeness Score: -2.13

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