N-(oxetan-3-yl)-2-(pyridin-4-yl)-1,7-naphthyridin-4-amine

ID: ALA4483670

PubChem CID: 135368359

Max Phase: Preclinical

Molecular Formula: C16H14N4O

Molecular Weight: 278.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  c1cc(-c2cc(NC3COC3)c3ccncc3n2)ccn1

Standard InChI:  InChI=1S/C16H14N4O/c1-4-17-5-2-11(1)14-7-15(19-12-9-21-10-12)13-3-6-18-8-16(13)20-14/h1-8,12H,9-10H2,(H,19,20)

Standard InChI Key:  NKZPKBDVMKOULY-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 21 24  0  0  0  0  0  0  0  0999 V2000
   11.1125   -5.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6740   -7.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0963   -7.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4008   -6.3535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0963   -8.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2557   -7.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9814   -8.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2443   -9.6350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8220   -8.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5171   -8.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5186  -10.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6740   -8.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2557   -8.3868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2435   -8.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8220   -9.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9814   -7.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3996   -7.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3996   -8.7932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9023   -6.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1166   -5.3686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3244   -5.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14  8  2  0
  2 17  2  0
  5  3  2  0
  6 13  1  0
 10 14  1  0
 11  8  1  0
 16  6  2  0
  5 18  1  0
 10  9  2  0
 15 11  2  0
 12  7  1  0
  7 13  2  0
 12  2  1  0
 17  3  1  0
  9 15  1  0
 17  4  1  0
  2 16  1  0
 18 12  2  0
  5  9  1  0
  4  1  1  0
  1 19  1  0
 19 20  1  0
 20 21  1  0
 21  1  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4483670

   ---

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: 278.32

Molecular Weight (Monoisotopic): 278.1168

AlogP: 2.50

#Rotatable Bonds: 3

Polar Surface Area: 59.93

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.79

CX LogP: 1.04

CX LogD: 1.04

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.80

Np Likeness Score: -0.70

References

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

Source

Source(1):

• Patent Bioactivity Data