4-Chloro-7-methyl-11H-pyrido[2,1-b]quinazolin-11-one

ID: ALA4159312

PubChem CID: 145957107

Max Phase: Preclinical

Molecular Formula: C13H9ClN2O

Molecular Weight: 244.68

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccn2c(=O)c3cccc(Cl)c3nc2c1

Standard InChI:  InChI=1S/C13H9ClN2O/c1-8-5-6-16-11(7-8)15-12-9(13(16)17)3-2-4-10(12)14/h2-7H,1H3

Standard InChI Key:  QVGMFDIDAPGKGJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 19  0  0  0  0  0  0  0  0999 V2000
   12.7311   -8.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7299   -9.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4380   -9.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4362   -8.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1448   -8.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1482   -9.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8606   -9.9333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8538   -8.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5708   -8.6948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5764   -9.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2913   -9.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0051   -9.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9995   -8.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2800   -8.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8493   -7.4657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4365  -10.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   17.7151   -9.9167    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
  3 16  1  0
 12 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4159312

   ---

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: 244.68

Molecular Weight (Monoisotopic): 244.0403

AlogP: 2.81

#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: 3.54

CX LogP: 2.67

CX LogD: 2.67

Aromatic Rings: 3

Heavy Atoms: 17

QED Weighted: 0.57

Np Likeness Score: -1.83

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