SID24810135

ID: ALA1502567

Cas Number: 578-96-1

PubChem CID: 68478

Max Phase: Preclinical

Molecular Formula: C12H8N2O

Molecular Weight: 196.21

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1c2ccccc2nc2ccccn12

Standard InChI:  InChI=1S/C12H8N2O/c15-12-9-5-1-2-6-10(9)13-11-7-3-4-8-14(11)12/h1-8H

Standard InChI Key:  MONJTOUXCWKOFS-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 17  0  0  0  0  0  0  0  0999 V2000
   -0.0012    1.6390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7133    0.4015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0012   -0.8360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7157    0.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0012    0.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7133   -0.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7157   -0.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4277    0.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301    0.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4277   -0.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301   -0.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1422    0.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1446    0.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1422   -0.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1446   -0.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0
  2  5  1  0
  2  6  1  0
  2  8  1  0
  3  6  2  0
  3  7  1  0
  4  5  1  0
  4  7  1  0
  4  9  2  0
  6 10  1  0
  7 11  2  0
  8 12  2  0
  9 13  1  0
 10 14  2  0
 11 15  1  0
 12 14  1  0
 13 15  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1502567

   11H-pyrido[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: 196.21

Molecular Weight (Monoisotopic): 196.0637

AlogP: 1.85

#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: 6.22

CX LogP: 1.82

CX LogD: 1.79

Aromatic Rings: 3

Heavy Atoms: 15

QED Weighted: 0.51

Np Likeness Score: -1.83

References

1. PubChem BioAssay data set, 

2. Smith JR, Evans KJ, Wright A, Willows RD, Jamie JF, Griffith R..  (2012)  Novel indoleamine 2,3-dioxygenase-1 inhibitors from a multistep in silico screen.,  20  (3): [PMID:22112538] [10.1016/j.bmc.2011.10.068]

3. Mark Wenlock and Nicholas Tomkinson. Experimental in vitro DMPK and physicochemical data on a set of publicly disclosed compounds,  [10.6019/CHEMBL3301361]

4. 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(3):

• Scientific Literature
• PubChem BioAssays
• AstraZeneca Deposited Data