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

ID: ALA4460070

Cas Number: 1125453-08-8

PubChem CID: 39791182

Max Phase: Preclinical

Molecular Formula: C17H17N5O

Molecular Weight: 307.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1nc(NCc2ccccc2)nc(-c2cccc(CO)c2)n1

Standard InChI:  InChI=1S/C17H17N5O/c18-16-20-15(14-8-4-7-13(9-14)11-23)21-17(22-16)19-10-12-5-2-1-3-6-12/h1-9,23H,10-11H2,(H3,18,19,20,21,22)

Standard InChI Key:  RVKAHYFWSKSSQQ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
   38.0846  -18.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0835  -19.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7915  -19.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5012  -19.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4984  -18.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7898  -18.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.2015  -18.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.9111  -18.6202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.6167  -18.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.6141  -17.3916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.8999  -16.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1971  -17.3987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.3258  -18.6159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.0321  -18.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.7412  -18.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.7403  -19.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.4485  -19.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.1559  -19.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.1505  -18.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.4417  -18.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8939  -16.1687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.3768  -18.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3766  -17.4005    0.0000 O   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
  1 22  1  0
 22 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4460070

   ZINC32547799

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: 307.36

Molecular Weight (Monoisotopic): 307.1433

AlogP: 2.23

#Rotatable Bonds: 5

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: 6.81

CX LogP: 3.15

CX LogD: 3.05

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.67

Np Likeness Score: -0.96

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]

2. SGC Frankfurt.  (2021)  Data for DCP probe Ogerin,  [10.6019/CHEMBL4507323]

3.  (2021)  EUbOPEN Chemogenomics Library wave 1,  [10.6019/CHEMBL4689842]

4. EUbOPEN.  (2022)  EUbOPEN Chemogenomics Library wave 2 - DSF,  [10.6019/CHEMBL5060014]

5. EUbOPEN.  (2023)  Selectivity Literature for EUbOPEN Chemogenomics Library wave 3,  [10.6019/CHEMBL5212743]

Source

Source(4):

• Scientific Literature
• Donated Chemical Probes - SGC Frankfurt
• EUbOPEN Chemogenomic Library
• Literature data from EUbOPEN Chemogenomic Library