5-(bromoacetyl)-N-2-naphthylisophthalamide

ID: ALA269309

Chembl Id: CHEMBL269309

PubChem CID: 44450527

Max Phase: Preclinical

Molecular Formula: C20H15BrN2O3

Molecular Weight: 411.26

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  NC(=O)c1cc(C(=O)CBr)cc(C(=O)Nc2ccc3ccccc3c2)c1

Standard InChI:  InChI=1S/C20H15BrN2O3/c21-11-18(24)14-7-15(19(22)25)9-16(8-14)20(26)23-17-6-5-12-3-1-2-4-13(12)10-17/h1-10H,11H2,(H2,22,25)(H,23,26)

Standard InChI Key:  GSBHZHPDCGNTLE-UHFFFAOYSA-N

Associated Targets(non-human)

protease Human rhinovirus A protease (1343 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 411.26Molecular Weight (Monoisotopic): 410.0266AlogP: 3.77#Rotatable Bonds: 5
Polar Surface Area: 89.26Molecular Species: NEUTRALHBA: 3HBD: 2
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 13.29CX Basic pKa: CX LogP: 3.19CX LogD: 3.19
Aromatic Rings: 3Heavy Atoms: 26QED Weighted: 0.49Np Likeness Score: -1.06

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