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

ID: ALA4171337

PubChem CID: 102127826

Max Phase: Preclinical

Molecular Formula: C13H10N2O

Molecular Weight: 210.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccn2c(=O)c3ccccc3nc12

Standard InChI:  InChI=1S/C13H10N2O/c1-9-5-4-8-15-12(9)14-11-7-3-2-6-10(11)13(15)16/h2-8H,1H3

Standard InChI Key:  XCICBFCSOOKUCL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 18  0  0  0  0  0  0  0  0999 V2000
    5.9129   -1.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9118   -2.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6198   -3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6180   -1.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3266   -1.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3300   -2.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0424   -3.1646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0356   -1.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7526   -1.9262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7582   -2.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4731   -3.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1870   -2.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1813   -1.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4618   -1.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0311   -0.6971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4775   -3.9765    0.0000 C   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
 11 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4171337

   6-Methylpyrido[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: 210.24

Molecular Weight (Monoisotopic): 210.0793

AlogP: 2.16

#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: 6.21

CX LogP: 2.22

CX LogD: 2.19

Aromatic Rings: 3

Heavy Atoms: 16

QED Weighted: 0.53

Np Likeness Score: -1.58

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