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

ID: ALA4172832

PubChem CID: 145950551

Max Phase: Preclinical

Molecular Formula: C13H9FN2O

Molecular Weight: 228.23

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C13H9FN2O/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:  MJZBYKHUGYDPKZ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 19  0  0  0  0  0  0  0  0999 V2000
   18.7238  -13.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7227  -13.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4307  -14.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4289  -12.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1376  -13.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1409  -13.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8533  -14.3081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8465  -12.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5635  -13.0697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5691  -13.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2840  -14.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9979  -13.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9922  -13.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2728  -12.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8420  -11.8406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4293  -15.1248    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.7078  -14.2915    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:

   

   ALA4172832

   ---

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: 228.23

Molecular Weight (Monoisotopic): 228.0699

AlogP: 2.30

#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: 2.67

CX LogP: 2.21

CX LogD: 2.21

Aromatic Rings: 3

Heavy Atoms: 17

QED Weighted: 0.55

Np Likeness Score: -1.90

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