(S)-1,1,1-trifluoro-2-methyl-3-((2-(pyridin-4-yl)-1,7-naphthyridin-4-yl)amino)propan-2-ol

ID: ALA4470844

PubChem CID: 135368734

Max Phase: Preclinical

Molecular Formula: C17H15F3N4O

Molecular Weight: 348.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@](O)(CNc1cc(-c2ccncc2)nc2cnccc12)C(F)(F)F

Standard InChI:  InChI=1S/C17H15F3N4O/c1-16(25,17(18,19)20)10-23-14-8-13(11-2-5-21-6-3-11)24-15-9-22-7-4-12(14)15/h2-9,25H,10H2,1H3,(H,23,24)/t16-/m0/s1

Standard InChI Key:  UVTAWSPFRLIBMN-INIZCTEOSA-N

Molfile:  

 
     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
   19.3072   -4.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9027   -3.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4937   -4.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1887   -3.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6230   -7.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0354   -6.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2993   -5.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0354   -4.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1804   -5.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9164   -6.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9164   -7.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7378   -5.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6214   -6.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2993   -6.0401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4738   -6.4524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4750   -3.9778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3582   -6.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1804   -6.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7378   -6.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3590   -7.3061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4738   -4.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6286   -3.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3317   -3.9826    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.6378   -2.7490    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.3307   -3.1532    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  3  2  1  0
 18  9  2  0
  2 22  1  0
  6 14  2  0
 17 20  2  0
 15 19  2  0
 18 10  1  0
 12 21  2  0
 19 12  1  0
 18 15  1  0
  7 14  1  0
 21 16  1  0
 10 11  1  0
  5 20  1  0
 11  5  2  0
 21  9  1  0
 13 17  1  0
  8  7  2  0
 19  6  1  0
 16  4  1  0
  4  2  1  0
 12  8  1  0
 13 10  2  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4470844

   ---

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: 348.33

Molecular Weight (Monoisotopic): 348.1198

AlogP: 3.42

#Rotatable Bonds: 4

Polar Surface Area: 70.93

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.05

CX Basic pKa: 4.82

CX LogP: 1.81

CX LogD: 1.81

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.76

Np Likeness Score: -0.78

References

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

Source

Source(1):

• Patent Bioactivity Data