1-(5-bromo-1H-indol-3-yl)-3-mercaptopropan-2-one

ID: ALA373823

Chembl Id: CHEMBL373823

Cas Number: 919296-23-4

PubChem CID: 44418805

Max Phase: Preclinical

Molecular Formula: C11H10BrNOS

Molecular Weight: 284.18

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CS)Cc1c[nH]c2ccc(Br)cc12

Standard InChI:  InChI=1S/C11H10BrNOS/c12-8-1-2-11-10(4-8)7(5-13-11)3-9(14)6-15/h1-2,4-5,13,15H,3,6H2

Standard InChI Key:  ADMHKTPSKNRFQM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA373823

   1-(5-Bromo-1H-indol-3-yl)-3-sulfanylpropan-2-one

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: 284.18

Molecular Weight (Monoisotopic): 282.9666

AlogP: 2.97

#Rotatable Bonds: 3

Polar Surface Area: 32.86

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.60

CX Basic pKa:

CX LogP: 3.03

CX LogD: 3.03

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.83

Np Likeness Score: -0.32

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