SID17508936

ID: ALA1589053

Chembl Id: CHEMBL1589053

PubChem CID: 674277

Max Phase: Preclinical

Molecular Formula: C16H15NO2S2

Molecular Weight: 317.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)CSc1c(-c2cccs2)[nH]c2ccccc12

Standard InChI:  InChI=1S/C16H15NO2S2/c1-2-19-14(18)10-21-16-11-6-3-4-7-12(11)17-15(16)13-8-5-9-20-13/h3-9,17H,2,10H2,1H3

Standard InChI Key:  RPMRHXZIJWNMJC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1589053

   (2-Thiophen-2-yl-1H-indol-3-ylsulfanyl)-acetic acid ethyl ester

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: 317.44

Molecular Weight (Monoisotopic): 317.0544

AlogP: 4.55

#Rotatable Bonds: 5

Polar Surface Area: 42.09

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.68

CX Basic pKa: ┄

CX LogP: 3.71

CX LogD: 3.71

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.55

Np Likeness Score: -1.18

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays