thioacetic acid S-[3-(indol-3-yl)-2-oxopropyl] ester

ID: ALA219355

Chembl Id: CHEMBL219355

Cas Number: 919295-75-3

PubChem CID: 16099879

Max Phase: Preclinical

Molecular Formula: C13H13NO2S

Molecular Weight: 247.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)SCC(=O)Cc1c[nH]c2ccccc12

Standard InChI:  InChI=1S/C13H13NO2S/c1-9(15)17-8-11(16)6-10-7-14-13-5-3-2-4-12(10)13/h2-5,7,14H,6,8H2,1H3

Standard InChI Key:  VFTICADFEWRDBW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA219355

   S-(3-(1H-Indol-3-yl)-2-oxopropyl) ethanethioate

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: 247.32

Molecular Weight (Monoisotopic): 247.0667

AlogP: 2.56

#Rotatable Bonds: 4

Polar Surface Area: 49.93

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.11

CX LogD: 2.11

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.90

Np Likeness Score: -0.04

References

1. Boularot A, Giglione C, Petit S, Duroc Y, Alves de Sousa R, Larue V, Cresteil T, Dardel F, Artaud I, Meinnel T..  (2007)  Discovery and refinement of a new structural class of potent peptide deformylase inhibitors.,  50  (1): [PMID:17201406] [10.1021/jm060910c]

Source

Source(1):

• Scientific Literature