N-(2,3-diphenyl-1,2,4-thiadiazol-5(2H)-ylidene)methanamine hydrobromide

ID: ALA3913449

Max Phase: Preclinical

Molecular Formula: C15H14BrN3S

Molecular Weight: 267.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Br.C/N=c1\nc(-c2ccccc2)n(-c2ccccc2)s1

Standard InChI:  InChI=1S/C15H13N3S.BrH/c1-16-15-17-14(12-8-4-2-5-9-12)18(19-15)13-10-6-3-7-11-13;/h2-11H,1H3;1H/b16-15+;

Standard InChI Key:  YJYGOWVFDGULLL-GEEYTBSJSA-N

Molfile:  

     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   16.2458  -11.3959    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   12.9566  -11.9036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7399  -12.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4300  -13.1518    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.0734  -12.6351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7807  -11.8638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2292  -11.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0541  -11.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5062  -10.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1345   -9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3061   -9.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8578  -10.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8688  -12.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0783  -13.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8737  -13.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4604  -13.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2463  -12.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4513  -12.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9682  -12.9922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3290  -12.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  2  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
  6  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
  5 13  1  0
  3 19  2  0
 19 20  1  0
M  END

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: 267.36

Molecular Weight (Monoisotopic): 267.0830

AlogP: 3.13

#Rotatable Bonds: 2

Polar Surface Area: 30.18

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.13

CX LogP: 3.99

CX LogD: 3.99

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.70

Np Likeness Score: -0.75

References

1.  (2014)  Dimethylarginine Dimethylaminohydrolase inhibitors and methods of use thereof, 

Source

Source(1):

• Patent Bioactivity Data