4-Methanesulfonylamino-N-[4-(3-methoxy-phenyl)-piperazin-2-ylmethyl]-benzamide

ID: ALA163587

Chembl Id: CHEMBL163587

PubChem CID: 14998849

Max Phase: Preclinical

Molecular Formula: C20H26N4O4S

Molecular Weight: 418.52

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1cccc(N2CCNC(CNC(=O)c3ccc(NS(C)(=O)=O)cc3)C2)c1

Standard InChI:  InChI=1S/C20H26N4O4S/c1-28-19-5-3-4-18(12-19)24-11-10-21-17(14-24)13-22-20(25)15-6-8-16(9-7-15)23-29(2,26)27/h3-9,12,17,21,23H,10-11,13-14H2,1-2H3,(H,22,25)

Standard InChI Key:  HTUZPHQYHWKKIZ-UHFFFAOYSA-N

Associated Targets(Human)

ADRB1 Tclin Beta-1 adrenergic receptor (6630 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

ADRB2 Beta-2 adrenergic receptor (258 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Canis familiaris (36305 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: 418.52Molecular Weight (Monoisotopic): 418.1675AlogP: 1.27#Rotatable Bonds: 7
Polar Surface Area: 99.77Molecular Species: NEUTRALHBA: 6HBD: 3
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 9.00CX Basic pKa: 8.07CX LogP: 0.37CX LogD: -0.11
Aromatic Rings: 2Heavy Atoms: 29QED Weighted: 0.63Np Likeness Score: -1.33

References

1. Phillips GB, Morgan TK, Lumma WC, Gomez RP, Lind JM, Lis R, Argentieri T, Sullivan ME..  (1992)  Synthesis, cardiac electrophysiology, and beta-blocking activity of novel arylpiperazines with potential as class II/III antiarrhythmic agents.,  35  (4): [PMID:1347318] [10.1021/jm00082a016]

Source