(2-(4-Amino-6-(phenylamino)-1,3,5-triazin-2-yl)phenyl)methanol

ID: ALA4483442

PubChem CID: 155540592

Max Phase: Preclinical

Molecular Formula: C16H15N5O

Molecular Weight: 293.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1nc(Nc2ccccc2)nc(-c2ccccc2CO)n1

Standard InChI:  InChI=1S/C16H15N5O/c17-15-19-14(13-9-5-4-6-11(13)10-22)20-16(21-15)18-12-7-2-1-3-8-12/h1-9,22H,10H2,(H3,17,18,19,20,21)

Standard InChI Key:  CGTJWKRPSFTZJS-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   15.5211  -26.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5199  -27.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2280  -27.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9377  -27.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9348  -26.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2262  -26.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6380  -26.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3475  -26.4454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0532  -26.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0505  -25.2168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3363  -24.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6336  -25.2240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7622  -26.4411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4686  -26.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3304  -23.9939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2238  -25.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5148  -24.8188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1730  -26.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8789  -26.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8766  -25.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1626  -24.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4596  -25.2171    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  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4483442

   ---

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: 293.33

Molecular Weight (Monoisotopic): 293.1277

AlogP: 2.36

#Rotatable Bonds: 4

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: 12.87

CX Basic pKa: 5.41

CX LogP: 3.16

CX LogD: 3.16

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.68

Np Likeness Score: -0.90

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