5-Bromo-1H-indol-1-yl dimethylcarbamodithioate

ID: ALA4557649

PubChem CID: 155554753

Max Phase: Preclinical

Molecular Formula: C11H11BrN2S2

Molecular Weight: 315.26

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)C(=S)Sn1ccc2cc(Br)ccc21

Standard InChI:  InChI=1S/C11H11BrN2S2/c1-13(2)11(15)16-14-6-5-8-7-9(12)3-4-10(8)14/h3-7H,1-2H3

Standard InChI Key:  XQLPVJRRKCLPPS-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
   12.9003  -20.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8992  -21.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6072  -21.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6054  -19.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3140  -20.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3189  -21.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1032  -21.4042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5832  -20.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0954  -20.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3603  -22.1799    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.1606  -22.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4176  -23.1209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7039  -21.7347    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.8744  -23.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2180  -23.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1925  -19.9264    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 12 14  1  0
 12 15  1  0
  1 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4557649

   ---

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: 315.26

Molecular Weight (Monoisotopic): 313.9547

AlogP: 3.75

#Rotatable Bonds: 1

Polar Surface Area: 8.17

Molecular Species: ┄

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.76

CX LogD: 3.76

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.74

Np Likeness Score: -1.19

References

1. Song Z, Zhou Y, Zhang W, Zhan L, Yu Y, Chen Y, Jia W, Liu Z, Qian J, Zhang Y, Li C, Liang G..  (2019)  Base promoted synthesis of novel indole-dithiocarbamate compounds as potential anti-inflammatory therapeutic agents for treatment of acute lung injury.,  171  [PMID:30909020] [10.1016/j.ejmech.2019.03.022]

Source

Source(1):

• Scientific Literature