N-(tert-butyl)-2-(pyridin-4-yl)-1,7-naphthyridin-4-amine

ID: ALA4454440

PubChem CID: 135390225

Max Phase: Preclinical

Molecular Formula: C17H18N4

Molecular Weight: 278.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C)Nc1cc(-c2ccncc2)nc2cnccc12

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

Standard InChI Key:  OLUIHIBCEWNDET-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   19.1503   -8.4361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4417   -8.8419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1279  -10.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4345  -11.2769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7123  -10.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7123  -10.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4345   -9.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1279  -10.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0230   -9.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3007  -10.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3007  -10.8725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0230  -11.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8502  -11.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5435  -12.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8502  -12.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2658  -12.1148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5435  -10.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2650  -11.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1602   -7.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8548   -8.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8561   -8.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  3  8  2  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 12 11  2  0
  5 12  1  0
  3 13  1  0
 17 13  2  0
 14 16  1  0
 15 14  2  0
 13 15  1  0
 18 16  2  0
 17 18  1  0
  7  2  1  0
  2  1  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4454440

   ---

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: 2

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: 4.81

CX LogP: 2.26

CX LogD: 2.25

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.77

Np Likeness Score: -0.90

References

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

Source

Source(1):

• Patent Bioactivity Data