N-[2-methyl-1-(propan-2-yloxy)propan-2-yl]-2-(pyridin-4-yl)-1,7-naphthyridin-4-amine

ID: ALA4475201

PubChem CID: 135368708

Max Phase: Preclinical

Molecular Formula: C20H24N4O

Molecular Weight: 336.44

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C20H24N4O/c1-14(2)25-13-20(3,4)24-18-11-17(15-5-8-21-9-6-15)23-19-12-22-10-7-16(18)19/h5-12,14H,13H2,1-4H3,(H,23,24)

Standard InChI Key:  GGLVMGDTSSPCDX-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
   17.2054   -9.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6181   -9.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8005   -9.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3220   -9.4486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6267   -8.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9232   -7.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9314   -6.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2279   -6.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0082  -11.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3148  -11.8836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5926  -11.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5926  -10.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3148  -10.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0082  -10.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9033  -10.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1811  -10.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1811  -11.4792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9033  -11.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7305  -11.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4238  -13.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7305  -12.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1461  -12.7215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4238  -11.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1454  -11.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6432   -6.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  2  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  9 14  2  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 18 17  2  0
 11 18  1  0
  9 19  1  0
 23 19  2  0
 20 22  1  0
 21 20  2  0
 19 21  1  0
 24 22  2  0
 23 24  1  0
 13  4  1  0
  7 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4475201

   ---

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: 336.44

Molecular Weight (Monoisotopic): 336.1950

AlogP: 4.31

#Rotatable Bonds: 6

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: 2.62

CX LogD: 2.62

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.73

Np Likeness Score: -0.83

References

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

Source

Source(1):

• Patent Bioactivity Data