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

ID: ALA219296

Chembl Id: CHEMBL219296

Cas Number: 919295-64-0

PubChem CID: 16099874

Max Phase: Preclinical

Molecular Formula: C11H10BrNO2

Molecular Weight: 268.11

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C11H10BrNO2/c12-8-1-2-11-10(4-8)7(5-13-11)3-9(15)6-14/h1-2,4-5,13-14H,3,6H2

Standard InChI Key:  AEELKYIIVNTYLF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA219296

   1-(5-bromo-1H-indol-3-yl)-3-hydroxypropan-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: 268.11

Molecular Weight (Monoisotopic): 266.9895

AlogP: 2.03

#Rotatable Bonds: 3

Polar Surface Area: 53.09

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.79

CX Basic pKa:

CX LogP: 1.99

CX LogD: 1.99

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.89

Np Likeness Score: 0.13

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