N2-Benzyl-6-(o-tolyl)-1,3,5-triazine-2,4-diamine

ID: ALA4534624

PubChem CID: 155547051

Max Phase: Preclinical

Molecular Formula: C17H17N5

Molecular Weight: 291.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccccc1-c1nc(N)nc(NCc2ccccc2)n1

Standard InChI:  InChI=1S/C17H17N5/c1-12-7-5-6-10-14(12)15-20-16(18)22-17(21-15)19-11-13-8-3-2-4-9-13/h2-10H,11H2,1H3,(H3,18,19,20,21,22)

Standard InChI Key:  GTIWQOJBKWQSCX-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   26.5573  -12.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5562  -12.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2642  -13.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9739  -12.9448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9710  -12.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2624  -11.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6742  -11.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3837  -12.1198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.0894  -11.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0867  -10.8912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.3725  -10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6698  -10.8984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.7984  -12.1155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.5048  -11.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2138  -12.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2129  -12.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9212  -13.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6285  -12.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6232  -12.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9144  -11.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3666   -9.6683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.2600  -10.8997    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
M  END

Alternative Forms

1. Parent:

   

   ALA4534624

   ---

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: 291.36

Molecular Weight (Monoisotopic): 291.1484

AlogP: 3.04

#Rotatable Bonds: 4

Polar Surface Area: 76.72

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.61

CX LogP: 4.41

CX LogD: 4.34

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.77

Np Likeness Score: -1.25

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