1,3,4,5-tetrahydrothiopyrano[4,3-b]indole-8-carboxylic acid

ID: ALA244090

Chembl Id: CHEMBL244090

Cas Number: 94934-07-3

PubChem CID: 755947

Max Phase: Preclinical

Molecular Formula: C12H11NO2S

Molecular Weight: 233.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)c1ccc2[nH]c3c(c2c1)CSCC3

Standard InChI:  InChI=1S/C12H11NO2S/c14-12(15)7-1-2-10-8(5-7)9-6-16-4-3-11(9)13-10/h1-2,5,13H,3-4,6H2,(H,14,15)

Standard InChI Key:  KWLCAPKPQWXVPQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA244090

   1,3,4,5-Tetrahydrothiopyrano[4,3-b]indole-8-carboxylic acid

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: 233.29

Molecular Weight (Monoisotopic): 233.0510

AlogP: 2.66

#Rotatable Bonds: 1

Polar Surface Area: 53.09

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.63

CX Basic pKa: ┄

CX LogP: 2.23

CX LogD: -1.10

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.80

Np Likeness Score: -0.58

References

1. Vidal D, Blobel J, Pérez Y, Thormann M, Pons M..  (2007)  Structure-based discovery of new small molecule inhibitors of low molecular weight protein tyrosine phosphatase.,  42  (8): [PMID:17367895] [10.1016/j.ejmech.2007.01.017]

2. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays