(2-(4-amino-6-(4-phenylbutylamino)-1,3,5-triazin-2-yl)phenyl)methanol

ID: ALA4544846

PubChem CID: 155553060

Max Phase: Preclinical

Molecular Formula: C20H23N5O

Molecular Weight: 349.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1nc(NCCCCc2ccccc2)nc(-c2ccccc2CO)n1

Standard InChI:  InChI=1S/C20H23N5O/c21-19-23-18(17-12-5-4-11-16(17)14-26)24-20(25-19)22-13-7-6-10-15-8-2-1-3-9-15/h1-5,8-9,11-12,26H,6-7,10,13-14H2,(H3,21,22,23,24,25)

Standard InChI Key:  RYAMWPNARRKCJJ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.0032   -4.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0021   -5.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7101   -6.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4198   -5.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4169   -4.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7083   -4.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1201   -4.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8296   -4.9880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5353   -4.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5326   -3.7593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8184   -3.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1157   -3.7665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2443   -4.9837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9507   -4.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8125   -2.5364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7059   -3.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9969   -3.3614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6597   -4.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3661   -4.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0752   -4.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7815   -4.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4870   -4.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1929   -4.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1907   -3.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4767   -3.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7737   -3.7504    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
 11 15  1  0
  6 16  1  0
 16 17  1  0
 14 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4544846

   ---

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: 349.44

Molecular Weight (Monoisotopic): 349.1903

AlogP: 3.05

#Rotatable Bonds: 8

Polar Surface Area: 96.95

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.49

CX LogP: 4.26

CX LogD: 4.21

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.54

Np Likeness Score: -0.60

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