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

ID: ALA4532863

PubChem CID: 155547415

Max Phase: Preclinical

Molecular Formula: C20H23N5O2

Molecular Weight: 365.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)Oc1ccc(CNc2nc(N)nc(-c3ccccc3CO)n2)cc1

Standard InChI:  InChI=1S/C20H23N5O2/c1-13(2)27-16-9-7-14(8-10-16)11-22-20-24-18(23-19(21)25-20)17-6-4-3-5-15(17)12-26/h3-10,13,26H,11-12H2,1-2H3,(H3,21,22,23,24,25)

Standard InChI Key:  BCGFYBDMRMOFDP-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   26.9453  -19.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9441  -19.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6522  -20.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3618  -19.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3590  -19.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6504  -18.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0621  -18.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7717  -19.1609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.4773  -18.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4747  -17.9322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.7605  -17.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0577  -17.9394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.1864  -19.1566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.8928  -18.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6018  -19.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6009  -19.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3091  -20.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0165  -19.9638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0111  -19.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3024  -18.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7545  -16.7093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.6479  -17.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9390  -17.5343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.7260  -20.3692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.7298  -21.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4394  -21.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0240  -21.5982    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
 18 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4532863

   ---

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: 365.44

Molecular Weight (Monoisotopic): 365.1852

AlogP: 3.01

#Rotatable Bonds: 7

Polar Surface Area: 106.18

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.45

CX LogP: 3.71

CX LogD: 3.67

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.59

Np Likeness Score: -0.94

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