(2-(4-Amino-6-((4-phenoxyphenethyl)amino)-1,3,5-triazin-2-yl)-4-chlorophenyl)methanol

ID: ALA4554735

PubChem CID: 155556045

Max Phase: Preclinical

Molecular Formula: C24H22ClN5O2

Molecular Weight: 447.93

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1nc(NCCc2ccc(Oc3ccccc3)cc2)nc(-c2cc(Cl)ccc2CO)n1

Standard InChI:  InChI=1S/C24H22ClN5O2/c25-18-9-8-17(15-31)21(14-18)22-28-23(26)30-24(29-22)27-13-12-16-6-10-20(11-7-16)32-19-4-2-1-3-5-19/h1-11,14,31H,12-13,15H2,(H3,26,27,28,29,30)

Standard InChI Key:  ZRMZSTOHCICDQU-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   32.4251  -12.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1331  -13.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8428  -12.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   34.5431  -11.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2526  -11.8227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.9583  -11.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9557  -10.5940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.2414  -10.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5387  -10.6012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.6673  -11.8184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.3737  -11.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2355   -9.3711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.1289  -10.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4200  -10.1961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.0828  -11.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1329  -13.8743    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   38.7891  -11.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4941  -11.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.2000  -11.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1977  -10.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4837  -10.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7807  -10.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.9035  -10.1714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.6131  -10.5767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.6117  -11.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.3205  -11.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.0273  -11.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.0209  -10.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.3115  -10.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  7  1  0
  9 13  1  0
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 11 15  1  0
  6 16  1  0
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 14 18  1  0
  3 19  1  0
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 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4554735

   ---

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: 447.93

Molecular Weight (Monoisotopic): 447.1462

AlogP: 4.71

#Rotatable Bonds: 8

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: 6.42

CX LogP: 5.44

CX LogD: 5.40

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.36

Np Likeness Score: -0.84

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