6-(2-(Aminomethyl)phenyl)-N2-benzyl-1,3,5-triazine-2,4-diamine

ID: ALA4547273

PubChem CID: 155553420

Max Phase: Preclinical

Molecular Formula: C17H18N6

Molecular Weight: 306.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NCc1ccccc1-c1nc(N)nc(NCc2ccccc2)n1

Standard InChI:  InChI=1S/C17H18N6/c18-10-13-8-4-5-9-14(13)15-21-16(19)23-17(22-15)20-11-12-6-2-1-3-7-12/h1-9H,10-11,18H2,(H3,19,20,21,22,23)

Standard InChI Key:  BAQJJNQZLFDCOH-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
   13.4451  -19.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4439  -20.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1520  -20.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8617  -20.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8588  -19.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1502  -19.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5620  -19.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2715  -19.5571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9772  -19.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9745  -18.3285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2603  -17.9227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5576  -18.3356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6862  -19.5528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3926  -19.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1016  -19.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1007  -20.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8090  -20.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5163  -20.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5110  -19.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8022  -19.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2544  -17.1055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1478  -18.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4388  -17.9305    0.0000 N   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  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4547273

   ---

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: 306.37

Molecular Weight (Monoisotopic): 306.1593

AlogP: 2.19

#Rotatable Bonds: 5

Polar Surface Area: 102.74

Molecular Species: BASE

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.34

CX LogP: 3.04

CX LogD: 1.11

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.67

Np Likeness Score: -1.00

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