4,6-Dichloro-11H-pyrido[2,1-b]quinazolin-11-one

ID: ALA4164617

PubChem CID: 145959047

Max Phase: Preclinical

Molecular Formula: C12H6Cl2N2O

Molecular Weight: 265.10

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1c2cccc(Cl)c2nc2c(Cl)cccn12

Standard InChI:  InChI=1S/C12H6Cl2N2O/c13-8-4-1-3-7-10(8)15-11-9(14)5-2-6-16(11)12(7)17/h1-6H

Standard InChI Key:  DPOVJGFNGGNCJN-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 19  0  0  0  0  0  0  0  0999 V2000
   19.4461   -9.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4449   -9.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1530  -10.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1512   -8.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8598   -9.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8632   -9.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5756  -10.3955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5688   -8.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2858   -9.1571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2914   -9.9839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0063  -10.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7201   -9.9742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7145   -9.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9950   -8.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5643   -7.9280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1516  -11.2122    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   23.0107  -11.2074    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
 11 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4164617

   ---

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: 265.10

Molecular Weight (Monoisotopic): 263.9857

AlogP: 3.15

#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: 1.87

CX LogP: 3.09

CX LogD: 3.09

Aromatic Rings: 3

Heavy Atoms: 17

QED Weighted: 0.58

Np Likeness Score: -1.53

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