3-(2-(2-(4-ethoxyphenylamino)-2-oxoethylthio)-1H-imidazol-1-yl)-N-phenylbenzamide

ID: ALA4450317

Chembl Id: CHEMBL4450317

Cas Number: 1115336-39-4

PubChem CID: 49658713

Max Phase: Preclinical

Molecular Formula: C26H24N4O3S

Molecular Weight: 472.57

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  CCOc1ccc(NC(=O)CSc2nccn2-c2cccc(C(=O)Nc3ccccc3)c2)cc1

Standard InChI:  InChI=1S/C26H24N4O3S/c1-2-33-23-13-11-21(12-14-23)28-24(31)18-34-26-27-15-16-30(26)22-10-6-7-19(17-22)25(32)29-20-8-4-3-5-9-20/h3-17H,2,18H2,1H3,(H,28,31)(H,29,32)

Standard InChI Key:  RPEMFKZGNPHUGU-UHFFFAOYSA-N

Associated Targets(non-human)

botE Botulinum neurotoxin type E (94 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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: 472.57Molecular Weight (Monoisotopic): 472.1569AlogP: 5.25#Rotatable Bonds: 9
Polar Surface Area: 85.25Molecular Species: NEUTRALHBA: 6HBD: 2
#RO5 Violations: 1HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 4.47CX LogP: 4.94CX LogD: 4.94
Aromatic Rings: 4Heavy Atoms: 34QED Weighted: 0.32Np Likeness Score: -2.23

References

1. Zhou Y, McGillick BE, Teng YG, Haranahalli K, Ojima I, Swaminathan S, Rizzo RC..  (2016)  Identification of small molecule inhibitors of botulinum neurotoxin serotype E via footprint similarity.,  24  (20): [PMID:27543389] [10.1016/j.bmc.2016.07.031]

Source