7-Methoxy-1H-indol-1-yl dimethylcarbamodithioate

ID: ALA4476457

PubChem CID: 155538338

Max Phase: Preclinical

Molecular Formula: C12H14N2OS2

Molecular Weight: 266.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cccc2ccn(SC(=S)N(C)C)c12

Standard InChI:  InChI=1S/C12H14N2OS2/c1-13(2)12(16)17-14-8-7-9-5-4-6-10(15-3)11(9)14/h4-8H,1-3H3

Standard InChI Key:  MMCPRQNYFGPHFU-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
   20.7998  -20.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7987  -21.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5067  -21.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5049  -20.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2135  -20.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2184  -21.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0027  -21.6931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4828  -21.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9949  -20.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2598  -22.4688    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   24.0601  -22.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3172  -23.4098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6034  -22.0236    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.7739  -24.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1175  -23.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5058  -22.6694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7976  -23.0772    0.0000 C   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
  3 16  1  0
 16 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4476457

   ---

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: 266.39

Molecular Weight (Monoisotopic): 266.0548

AlogP: 2.99

#Rotatable Bonds: 2

Polar Surface Area: 17.40

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.83

CX LogD: 2.83

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.78

Np Likeness Score: -0.73

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