N,N-diethyl-2-(3-fluoropyridin-4-yl)-1,7-naphthyridin-4-amine

ID: ALA4475654

PubChem CID: 135368752

Max Phase: Preclinical

Molecular Formula: C17H17FN4

Molecular Weight: 296.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN(CC)c1cc(-c2ccncc2F)nc2cnccc12

Standard InChI:  InChI=1S/C17H17FN4/c1-3-22(4-2)17-9-15(12-5-7-19-10-14(12)18)21-16-11-20-8-6-13(16)17/h5-11H,3-4H2,1-2H3

Standard InChI Key:  AEJYHANMUUPFRS-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   19.0030   -8.0412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6892  -10.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9958  -10.4763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2736  -10.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2736   -9.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9958   -8.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6892   -9.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5843   -8.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8620   -9.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8620  -10.0718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5843  -10.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4115  -10.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1048  -11.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4115  -11.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8271  -11.3141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7143   -7.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4184   -8.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1033  -10.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8263  -10.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2989   -7.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5876   -8.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7028  -11.7211    0.0000 F   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
 18 12  2  0
 13 15  1  0
 14 13  2  0
 12 14  1  0
 19 15  2  0
  6  1  1  0
  1 16  1  0
 16 17  1  0
 18 19  1  0
  1 20  1  0
 20 21  1  0
 14 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4475654

   ---

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: 296.35

Molecular Weight (Monoisotopic): 296.1437

AlogP: 3.68

#Rotatable Bonds: 4

Polar Surface Area: 41.91

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.53

CX LogP: 2.69

CX LogD: 2.69

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.74

Np Likeness Score: -1.09

References

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

Source

Source(1):

• Patent Bioactivity Data