3,6-diphenyl-1,2,4,5-tetrazinane

ID: ALA4552352

PubChem CID: 270900

Max Phase: Preclinical

Molecular Formula: C14H16N4

Molecular Weight: 240.31

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  c1ccc(C2NNC(c3ccccc3)NN2)cc1

Standard InChI:  InChI=1S/C14H16N4/c1-3-7-11(8-4-1)13-15-17-14(18-16-13)12-9-5-2-6-10-12/h1-10,13-18H

Standard InChI Key:  CLCRAEHFAASADG-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
    8.7235   -7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7224   -8.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4304   -8.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1401   -8.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1373   -7.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4287   -7.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8409   -7.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500   -7.6988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2541   -7.2910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2552   -6.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5461   -6.0654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8359   -6.4748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9608   -6.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6688   -6.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3760   -6.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3765   -5.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638   -4.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9595   -5.2507    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  1  0
  7 12  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  5  7  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 10 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4552352

   3,6-Diphenyl-1,2,4,5-tetrazinane

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: 240.31

Molecular Weight (Monoisotopic): 240.1375

AlogP: 1.59

#Rotatable Bonds: 2

Polar Surface Area: 48.12

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.78

CX LogP: 2.58

CX LogD: 2.58

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.64

Np Likeness Score: -0.17

References

1.  (2013)  Novel drug targets to overcome de novo drug-resistance in multiple myeloma, 

Source

Source(1):

• Patent Bioactivity Data