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

ID: ALA4436453

PubChem CID: 155511832

Max Phase: Preclinical

Molecular Formula: C17H16ClN5O

Molecular Weight: 341.80

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1nc(NCc2ccc(Cl)cc2)nc(-c2ccccc2CO)n1

Standard InChI:  InChI=1S/C17H16ClN5O/c18-13-7-5-11(6-8-13)9-20-17-22-15(21-16(19)23-17)14-4-2-1-3-12(14)10-24/h1-8,24H,9-10H2,(H3,19,20,21,22,23)

Standard InChI Key:  YBSDSAUOKIJKQV-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
   38.0640  -24.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0629  -25.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7709  -25.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4806  -25.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4777  -24.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7691  -24.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1809  -24.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8904  -24.7037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.5961  -24.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.5935  -23.4751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.8792  -23.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1765  -23.4823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.3051  -24.6994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.0115  -24.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.7206  -24.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.7197  -25.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.4279  -25.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.1352  -25.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.1299  -24.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.4211  -24.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8733  -22.2522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.7667  -23.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0578  -23.0771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   45.8448  -25.9120    0.0000 Cl  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
M  END

Alternative Forms

1. Parent:

   

   ALA4436453

   ---

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: 341.80

Molecular Weight (Monoisotopic): 341.1043

AlogP: 2.88

#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: 6.45

CX LogP: 3.71

CX LogD: 3.67

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.66

Np Likeness Score: -1.03

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