3-(pyridin-4-yl)-N-(1-(trifluoromethyl)cyclopropyl)-2,6-naphthyridin-1-amine

ID: ALA4449036

PubChem CID: 135368312

Max Phase: Preclinical

Molecular Formula: C17H13F3N4

Molecular Weight: 330.31

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  FC(F)(F)C1(Nc2nc(-c3ccncc3)cc3cnccc23)CC1

Standard InChI:  InChI=1S/C17H13F3N4/c18-17(19,20)16(4-5-16)24-15-13-3-8-22-10-12(13)9-14(23-15)11-1-6-21-7-2-11/h1-3,6-10H,4-5H2,(H,23,24)

Standard InChI Key:  WNBNLESOAUCHBN-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
   18.7294   -7.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1421   -7.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5505   -7.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1279  -10.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4345  -10.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7123  -10.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7123   -9.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4345   -8.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1279   -9.3990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0230   -8.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3007   -9.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3007  -10.2080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0230  -10.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8502  -10.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5435  -11.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8502  -11.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2658  -11.4503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5420  -10.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2650  -10.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4357   -8.1843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8492   -8.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8480   -9.0025    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.5575   -7.7778    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.5536   -8.5929    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  1  3  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  4  9  2  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 13 12  2  0
  6 13  1  0
  4 14  1  0
 18 14  2  0
 15 17  1  0
 16 15  2  0
 14 16  1  0
 19 17  2  0
  8 20  1  0
 18 19  1  0
 20  2  1  0
  2 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4449036

   ---

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: 330.31

Molecular Weight (Monoisotopic): 330.1092

AlogP: 4.20

#Rotatable Bonds: 3

Polar Surface Area: 50.70

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.92

CX Basic pKa: 4.39

CX LogP: 2.75

CX LogD: 2.75

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.78

Np Likeness Score: -0.64

References

1.  (2018)  6-6 Fused Bicyclic Heteroaryl Compounds and their Use as LATS Inhibitors, 

Source

Source(1):

• Patent Bioactivity Data