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

ID: ALA4171005

Cas Number: 92516-50-2

PubChem CID: 3162034

Max Phase: Preclinical

Molecular Formula: C12H7ClN2O

Molecular Weight: 230.65

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1c2ccc(Cl)cc2nc2ccccn12

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

Standard InChI Key:  MEGBFUMMENNTJY-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 18  0  0  0  0  0  0  0  0999 V2000
   13.7505   -5.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7494   -6.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4574   -6.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4556   -5.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1642   -5.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1676   -6.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8800   -6.9658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8732   -5.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5902   -5.7274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5958   -6.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3107   -6.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0246   -6.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0189   -5.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2994   -5.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8687   -4.4982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0413   -6.9644    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
  2 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4171005

   11H-Pyrido[2,1-b]quinazolin-11-one, 3-chloro-

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: 5.30

CX LogP: 2.42

CX LogD: 2.42

Aromatic Rings: 3

Heavy Atoms: 16

QED Weighted: 0.56

Np Likeness Score: -2.12

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