9-(6-Fluoropyridin-3-yl)-1-(3-(trifluoromethyl)phenyl)benzo[h][1,6]naphthyridin-2(1H)-one

ID: ALA4573610

PubChem CID: 155249549

Max Phase: Preclinical

Molecular Formula: C24H13F4N3O

Molecular Weight: 435.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=c1ccc2cnc3ccc(-c4ccc(F)nc4)cc3c2n1-c1cccc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C24H13F4N3O/c25-21-8-5-15(12-30-21)14-4-7-20-19(10-14)23-16(13-29-20)6-9-22(32)31(23)18-3-1-2-17(11-18)24(26,27)28/h1-13H

Standard InChI Key:  BSRLVGYKEGTVAE-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 32 36  0  0  0  0  0  0  0  0999 V2000
   16.5364  -16.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5352  -16.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2433  -17.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2415  -15.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9501  -16.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9509  -16.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6594  -17.2320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3677  -16.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8307  -15.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8318  -14.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1248  -14.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4162  -14.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4191  -15.6048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1266  -16.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9380  -14.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9372  -13.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2281  -13.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217  -13.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5290  -14.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2387  -14.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2238  -12.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9294  -11.9199    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.5140  -11.9272    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.2188  -11.5108    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.6492  -15.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3595  -15.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0626  -15.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0615  -14.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3512  -14.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6419  -14.7754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3487  -13.5468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7079  -14.3759    0.0000 F   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
  6  7  1  0
  7  8  2  0
  8 26  1  0
 25  5  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  1  9  1  0
 30 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 17 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 25 26  2  0
 25 30  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 12 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4573610

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 435.38

Molecular Weight (Monoisotopic): 435.0995

AlogP: 5.76

#Rotatable Bonds: 2

Polar Surface Area: 47.78

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 3.43

CX LogP: 5.12

CX LogD: 5.12

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.20

Np Likeness Score: -1.19

References

1. Hao T, Li Y, Fan S, Li W, Wang S, Li S, Cao R, Zhong W..  (2019)  Design, synthesis and pharmacological evaluation of a novel mTOR-targeted anti-EV71 agent.,  175  [PMID:31082764] [10.1016/j.ejmech.2019.04.048]

Source

Source(1):

• Scientific Literature