3-(bromoacetyl)-5-(naphth-2-ylmethyl)benzamide

ID: ALA265471

Chembl Id: CHEMBL265471

PubChem CID: 44450533

Max Phase: Preclinical

Molecular Formula: C20H16BrNO2

Molecular Weight: 382.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NC(=O)c1cc(Cc2ccc3ccccc3c2)cc(C(=O)CBr)c1

Standard InChI:  InChI=1S/C20H16BrNO2/c21-12-19(23)17-9-14(10-18(11-17)20(22)24)7-13-5-6-15-3-1-2-4-16(15)8-13/h1-6,8-11H,7,12H2,(H2,22,24)

Standard InChI Key:  WPZAIXLSXZDEGY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA265471

   3-(2-Bromoacetyl)-5-(naphthalen-2-ylmethyl)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: 382.26

Molecular Weight (Monoisotopic): 381.0364

AlogP: 4.11

#Rotatable Bonds: 5

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: 4.19

CX LogD: 4.19

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.53

Np Likeness Score: -0.41

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