SID4262475

ID: ALA1352411

Cas Number: 693241-47-3

PubChem CID: 892542

Max Phase: Preclinical

Molecular Formula: C16H15N5

Molecular Weight: 277.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1nc(NCc2ccccc2)nc(-c2ccccc2)n1

Standard InChI:  InChI=1S/C16H15N5/c17-15-19-14(13-9-5-2-6-10-13)20-16(21-15)18-11-12-7-3-1-4-8-12/h1-10H,11H2,(H3,17,18,19,20,21)

Standard InChI Key:  LDHZXIVBHWRNGD-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -0.3824    0.4161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0969   -0.8214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8114    0.4161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0969    1.6536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5259   -0.8214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3824   -0.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0969    0.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3320   -0.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8114   -0.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0465   -0.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3320   -1.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8114    2.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8114    2.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7610   -0.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0465   -2.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7610   -1.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5259    3.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0969    3.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5259    4.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0969    4.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8114    4.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0
  1  7  2  0
  2  6  2  0
  2  9  1  0
  3  7  1  0
  3  9  2  0
  4  7  1  0
  4 12  1  0
  5  9  1  0
  6  8  1  0
  8 10  2  0
  8 11  1  0
 10 14  1  0
 11 15  2  0
 12 13  1  0
 13 17  2  0
 13 18  1  0
 14 16  2  0
 15 16  1  0
 17 19  1  0
 18 20  2  0
 19 21  2  0
 20 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1352411

   4-Amino-2-benzylamino-6-phenyl-1,3,5-triazine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 277.33

Molecular Weight (Monoisotopic): 277.1327

AlogP: 2.73

#Rotatable Bonds: 4

Polar Surface Area: 76.72

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.83

CX LogP: 3.91

CX LogD: 3.81

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.77

Np Likeness Score: -1.30

References

1. PubChem BioAssay data set, 

2. 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(2):

• Scientific Literature
• PubChem BioAssays