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

ID: ALA4159716

PubChem CID: 145959108

Max Phase: Preclinical

Molecular Formula: C13H9BrN2O

Molecular Weight: 289.13

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccn2c(=O)c3cc(Br)ccc3nc12

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

Standard InChI Key:  UKMSYNAAJSZQMQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 19  0  0  0  0  0  0  0  0999 V2000
   18.0222   -2.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0210   -2.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7291   -3.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7273   -1.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4359   -2.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4393   -2.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1517   -3.3751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1449   -1.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8619   -2.1367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8675   -2.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5824   -3.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2963   -2.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2906   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5711   -1.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1404   -0.9075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3144   -1.7377    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   21.5868   -4.1869    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
  1 16  1  0
 11 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4159716

   ---

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: 5.98

CX LogP: 2.98

CX LogD: 2.97

Aromatic Rings: 3

Heavy Atoms: 17

QED Weighted: 0.60

Np Likeness Score: -1.70

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