1-(2-(4-Amino-6-(benzylamino)-1,3,5-triazin-2-yl)phenyl)ethan-1-ol

ID: ALA4533168

PubChem CID: 155547299

Max Phase: Preclinical

Molecular Formula: C18H19N5O

Molecular Weight: 321.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(O)c1ccccc1-c1nc(N)nc(NCc2ccccc2)n1

Standard InChI:  InChI=1S/C18H19N5O/c1-12(24)14-9-5-6-10-15(14)16-21-17(19)23-18(22-16)20-11-13-7-3-2-4-8-13/h2-10,12,24H,11H2,1H3,(H3,19,20,21,22,23)

Standard InChI Key:  DEVOVYHTORALFY-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.3987  -19.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975  -20.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1124  -21.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8288  -20.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8259  -19.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1105  -19.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5358  -19.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2522  -19.8029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9646  -19.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9619  -18.5625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2409  -18.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5313  -18.5697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6804  -19.7986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3936  -19.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1094  -19.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1085  -20.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8235  -21.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5377  -20.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5322  -19.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8167  -19.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2348  -17.3278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1080  -18.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3923  -18.1607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8213  -18.1565    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
 22 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4533168

   ---

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: 321.38

Molecular Weight (Monoisotopic): 321.1590

AlogP: 2.79

#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: 6.44

CX LogP: 3.56

CX LogD: 3.51

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.67

Np Likeness Score: -0.81

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