3-(bromoacetyl)benzamid e

ID: ALA259525

Chembl Id: CHEMBL259525

Cas Number: 92132-77-9

PubChem CID: 13318674

Max Phase: Preclinical

Molecular Formula: C9H8BrNO2

Molecular Weight: 242.07

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 3-(Bromoacetyl)Benzamid E | 3-(bromoacetyl)benzamide|92132-77-9|3-(bromoacetyl)benzamid e|CHEMBL259525|SCHEMBL2798050|SCHEMBL11091608|DTXSID80536655

Canonical SMILES:  NC(=O)c1cccc(C(=O)CBr)c1

Standard InChI:  InChI=1S/C9H8BrNO2/c10-5-8(12)6-2-1-3-7(4-6)9(11)13/h1-4H,5H2,(H2,11,13)

Standard InChI Key:  GKELVJRETHDKCL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA259525

   3-(Bromoacetyl)benzamide

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: 242.07

Molecular Weight (Monoisotopic): 240.9738

AlogP: 1.36

#Rotatable Bonds: 3

Polar Surface Area: 60.16

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.97

CX Basic pKa: ┄

CX LogP: 1.10

CX LogD: 1.10

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.64

Np Likeness Score: -0.84

References

1. Maugeri C, Alisi MA, Apicella C, Cellai L, Dragone P, Fioravanzo E, Florio S, Furlotti G, Mangano G, Ombrato R, Luisi R, Pompei R, Rincicotti V, Russo V, Vitiello M, Cazzolla N..  (2008)  New anti-viral drugs for the treatment of the common cold.,  16  (6): [PMID:18248816] [10.1016/j.bmc.2007.12.030]

Source

Source(1):

• Scientific Literature