SID46501284

ID: ALA1794290

PubChem CID: 23641121

Max Phase: Preclinical

Molecular Formula: C11H10N2S2

Molecular Weight: 234.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  SC1=NCCC12C(S)=Nc1ccccc12

Standard InChI:  InChI=1S/C11H10N2S2/c14-9-11(5-6-12-9)7-3-1-2-4-8(7)13-10(11)15/h1-4H,5-6H2,(H,12,14)(H,13,15)

Standard InChI Key:  OIDCZOCVOJNTRE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 17  0  0  0  0  0  0  0  0999 V2000
    0.3031   -1.2601    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6839   -1.0021    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1407   -0.9826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9614    0.4416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3210    0.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0969    0.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3481   -0.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4548   -0.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6034   -0.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2940    0.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4075    1.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4986    1.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4206   -0.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2247    1.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7313    0.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0
  2  8  1  0
  3  7  2  0
  3  9  1  0
  4  8  2  0
  4 12  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  5 10  1  0
  6  9  1  0
  6 11  2  0
  9 13  2  0
 10 12  1  0
 11 14  1  0
 13 15  1  0
 14 15  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1794290

   spiro[1H-indole-3,3'-pyrrolidine]-2,2'-dithione

Molecule Features

Natural Product: Yes

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: 234.35

Molecular Weight (Monoisotopic): 234.0285

AlogP: 2.63

#Rotatable Bonds: ┄

Polar Surface Area: 24.72

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.31

CX Basic pKa: 6.24

CX LogP: 2.53

CX LogD: 0.81

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.65

Np Likeness Score: 0.27

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays