N-[(2S)-butan-2-yl]-2-(pyridin-4-yl)-1,7-naphthyridin-4-amine

ID: ALA4538809

PubChem CID: 137350503

Max Phase: Preclinical

Molecular Formula: C17H18N4

Molecular Weight: 278.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)Nc1cc(-c2ccncc2)nc2cnccc12

Standard InChI:  InChI=1S/C17H18N4/c1-3-12(2)20-16-10-15(13-4-7-18-8-5-13)21-17-11-19-9-6-14(16)17/h4-12H,3H2,1-2H3,(H,20,21)/t12-/m0/s1

Standard InChI Key:  FRSYLNRCCCXNRZ-LBPRGKRZSA-N

Molfile:  

 
     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   17.3274   -7.7275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0135   -9.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3202  -10.1626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5979   -9.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5979   -8.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3202   -8.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0135   -8.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9087   -8.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1864   -8.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1864   -9.7581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9087  -10.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7358  -10.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4292  -11.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7358  -11.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1514  -11.0004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4292   -9.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1507  -10.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0386   -7.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0458   -6.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7427   -7.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7571   -6.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 11 10  2  0
  4 11  1  0
  2 12  1  0
 16 12  2  0
 13 15  1  0
 14 13  2  0
 12 14  1  0
 17 15  2  0
 16 17  1  0
  6  1  1  0
  1 18  1  0
 18 19  1  0
 18 20  1  6
 19 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4538809

   ---

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: 278.36

Molecular Weight (Monoisotopic): 278.1531

AlogP: 3.90

#Rotatable Bonds: 4

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: ┄

CX Basic pKa: 4.83

CX LogP: 2.50

CX LogD: 2.50

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.79

Np Likeness Score: -0.95

References

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

Source

Source(1):

• Patent Bioactivity Data