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

ID: ALA4167628

PubChem CID: 145955933

Max Phase: Preclinical

Molecular Formula: C13H9BrN2O

Molecular Weight: 289.13

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccn2c(=O)c3cc(Br)ccc3nc2c1

Standard InChI:  InChI=1S/C13H9BrN2O/c1-8-4-5-16-12(6-8)15-11-3-2-9(14)7-10(11)13(16)17/h2-7H,1H3

Standard InChI Key:  MDYYXZIHEBXPHX-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 19  0  0  0  0  0  0  0  0999 V2000
    6.3858   -6.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4018   -5.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4007   -6.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1087   -6.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1070   -5.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8156   -5.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8190   -6.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5313   -6.7182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5246   -5.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2415   -5.4797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2471   -6.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9620   -6.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6759   -6.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6703   -5.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -5.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5201   -4.2506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6940   -5.0807    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  3  4  1  0
  4  7  2  0
  6  5  2  0
  5  2  1  0
  6  7  1  0
  6  9  1  0
  7  8  1  0
  8 11  2  0
 10  9  1  0
 10 11  1  0
 10 15  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  9 16  2  0
  2 17  1  0
 13  1  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4167628

   ---

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: 289.13

Molecular Weight (Monoisotopic): 287.9898

AlogP: 2.92

#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: 5.85

CX LogP: 2.83

CX LogD: 2.82

Aromatic Rings: 3

Heavy Atoms: 17

QED Weighted: 0.60

Np Likeness Score: -1.64

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