1-(2-(4-Amino-6-(benzylamino)-1,3,5-triazin-2-yl)phenyl)ethan-1-one

ID: ALA4440370

PubChem CID: 39847455

Max Phase: Preclinical

Molecular Formula: C18H17N5O

Molecular Weight: 319.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)c1ccccc1-c1nc(N)nc(NCc2ccccc2)n1

Standard InChI:  InChI=1S/C18H17N5O/c1-12(24)14-9-5-6-10-15(14)16-21-17(19)23-18(22-16)20-11-13-7-3-2-4-8-13/h2-10H,11H2,1H3,(H3,19,20,21,22,23)

Standard InChI Key:  FXFPKHGNNMKCJK-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
   37.6761  -11.9772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6749  -12.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3830  -13.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0926  -12.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0898  -11.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3812  -11.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7929  -11.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5025  -11.9712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.2081  -11.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2055  -10.7426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.4913  -10.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7885  -10.7498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.9172  -11.9669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.6235  -11.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3326  -11.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3317  -12.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.0399  -13.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.7473  -12.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.7419  -11.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.0332  -11.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4853   -9.5197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.3787  -10.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0852  -10.3404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.6698  -10.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  5  7  1  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 11 21  1  0
  6 22  1  0
 22 23  2  0
 22 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4440370

   1-{2-[4-Amino-6-(benzylamino)-1,3,5-triazin-2-yl]phenyl}ethanone

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: 319.37

Molecular Weight (Monoisotopic): 319.1433

AlogP: 2.94

#Rotatable Bonds: 5

Polar Surface Area: 93.79

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.22

CX LogP: 3.38

CX LogD: 3.35

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.70

Np Likeness Score: -0.98

References

1. Yu X, Huang XP, Kenakin TP, Slocum ST, Chen X, Martini ML, Liu J, Jin J..  (2019)  Design, Synthesis, and Characterization of Ogerin-Based Positive Allosteric Modulators for G Protein-Coupled Receptor 68 (GPR68).,  62  (16): [PMID:31298539] [10.1021/acs.jmedchem.9b00869]

Source

Source(1):

• Scientific Literature