thioacetic acid S-[3-(5-bromo-1H-indol-3-yl)-2-oxopropyl]ester

ID: ALA376222

Chembl Id: CHEMBL376222

Cas Number: 919295-76-4

PubChem CID: 16099880

Max Phase: Preclinical

Molecular Formula: C13H12BrNO2S

Molecular Weight: 326.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)SCC(=O)Cc1c[nH]c2ccc(Br)cc12

Standard InChI:  InChI=1S/C13H12BrNO2S/c1-8(16)18-7-11(17)4-9-6-15-13-3-2-10(14)5-12(9)13/h2-3,5-6,15H,4,7H2,1H3

Standard InChI Key:  IEBMBTQOVCCIKR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA376222

   S-(3-(5-Bromo-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: 326.22

Molecular Weight (Monoisotopic): 324.9772

AlogP: 3.32

#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: 2.88

CX LogD: 2.88

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.94

Np Likeness Score: -0.19

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