(2,4-dibromobenzene-1,3,5-triyl)tris(methylene)tricarbamimidothioate trihydrobromide

ID: ALA4464895

PubChem CID: 9987588

Max Phase: Preclinical

Molecular Formula: C12H19Br5N6S3

Molecular Weight: 500.31

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Br.Br.Br.N=C(N)SCc1cc(CSC(=N)N)c(Br)c(CSC(=N)N)c1Br

Standard InChI:  InChI=1S/C12H16Br2N6S3.3BrH/c13-8-5(2-21-10(15)16)1-6(3-22-11(17)18)9(14)7(8)4-23-12(19)20;;;/h1H,2-4H2,(H3,15,16)(H3,17,18)(H3,19,20);3*1H

Standard InChI Key:  AEGKQQATUPWAIE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 26 23  0  0  0  0  0  0  0  0999 V2000
   13.6983  -14.0738    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   13.6391   -8.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6379   -9.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3460   -9.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0556   -9.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0528   -8.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3442   -8.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9299   -9.8906    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   15.7640   -9.8896    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   14.3458  -10.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6380  -11.1171    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.9313   -8.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2237   -8.6634    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.7590   -8.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4682   -8.6541    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.1744   -8.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8836   -8.6487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1713   -7.4256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6378  -11.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9300  -12.3427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3454  -12.3431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5158   -8.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8082   -8.6637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5157   -7.4377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8735   -9.1253    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   19.3237   -9.5587    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  3  8  1  0
  5  9  1  0
  4 10  1  0
 10 11  1  0
  2 12  1  0
 12 13  1  0
  6 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 11 19  1  0
 19 20  1  0
 19 21  2  0
 13 22  1  0
 22 23  1  0
 22 24  2  0
M  END

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: 500.31

Molecular Weight (Monoisotopic): 497.8965

AlogP: 3.59

#Rotatable Bonds: 6

Polar Surface Area: 149.61

Molecular Species: BASE

HBA: 6

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 11.01

CX LogP: 3.69

CX LogD: -3.33

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.26

Np Likeness Score: -0.27

References

1. Peterková L, Kmoníčková E, Ruml T, Rimpelová S..  (2020)  Sarco/Endoplasmic Reticulum Calcium ATPase Inhibitors: Beyond Anticancer Perspective.,  63  (5): [PMID:32030976] [10.1021/acs.jmedchem.9b01509]

Source

Source(1):

• Scientific Literature