(2-(4-(Benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl)phenyl)methanol

ID: ALA4447997

PubChem CID: 155519260

Max Phase: Preclinical

Molecular Formula: C19H21N5O

Molecular Weight: 335.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)c1nc(NCc2ccccc2)nc(-c2ccccc2CO)n1

Standard InChI:  InChI=1S/C19H21N5O/c1-24(2)19-22-17(16-11-7-6-10-15(16)13-25)21-18(23-19)20-12-14-8-4-3-5-9-14/h3-11,25H,12-13H2,1-2H3,(H,20,21,22,23)

Standard InChI Key:  FRGQYNJCMGLJSM-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
   37.7834   -5.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7822   -5.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4903   -6.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1999   -5.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1971   -4.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4885   -4.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9002   -4.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.6098   -4.9962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.3154   -4.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.3128   -3.7676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.5986   -3.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8958   -3.7748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.0245   -4.9919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.7309   -4.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.4399   -4.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.4390   -5.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.1472   -6.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.8546   -5.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.8492   -4.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.1405   -4.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5926   -2.5447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.4860   -3.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7771   -3.3696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.2973   -2.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8820   -2.1413    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  1  0
 21 24  1  0
 21 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4447997

   ---

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: 335.41

Molecular Weight (Monoisotopic): 335.1746

AlogP: 2.71

#Rotatable Bonds: 6

Polar Surface Area: 74.17

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.20

CX LogP: 4.13

CX LogD: 4.10

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.72

Np Likeness Score: -0.86

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