ID: ALA387935

Max Phase: Preclinical

Molecular Formula: C18H25Cl2NO2

Molecular Weight: 358.31

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  Clc1ccc(CCO[C@@H]2CCCC[C@H]2N2CCOCC2)cc1Cl

Standard InChI:  InChI=1S/C18H25Cl2NO2/c19-15-6-5-14(13-16(15)20)7-10-23-18-4-2-1-3-17(18)21-8-11-22-12-9-21/h5-6,13,17-18H,1-4,7-12H2/t17-,18-/m1/s1

Standard InChI Key:  XYNMOULGJNGXPD-QZTJIDSGSA-N

Associated Targets(Human)

Sodium channel protein type V alpha subunit 3462 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Voltage-gated potassium channel subunit Kv1.5 1353 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Rattus norvegicus 775804 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Mus musculus 284745 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Canis familiaris 36305 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Potassium voltage-gated channel subfamily D member 2 8 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Potassium voltage-gated channel subfamily B member 1 9 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

Properties

Molecular Weight: 358.31Molecular Weight (Monoisotopic): 357.1262AlogP: 4.20#Rotatable Bonds: 5
Polar Surface Area: 21.70Molecular Species: NEUTRALHBA: 3HBD: 0
#RO5 Violations: 0HBA (Lipinski): 3HBD (Lipinski): 0#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: 7.85CX LogP: 4.56CX LogD: 3.98
Aromatic Rings: 1Heavy Atoms: 23QED Weighted: 0.79Np Likeness Score: -0.33

References

1. Plouvier B, Beatch GN, Jung GL, Zolotoy A, Sheng T, Clohs L, Barrett TD, Fedida D, Wang WQ, Zhu JJ, Liu Y, Abraham S, Lynn L, Dong Y, Wall RA, Walker MJ..  (2007)  Synthesis and biological studies of novel 2-aminoalkylethers as potential antiarrhythmic agents for the conversion of atrial fibrillation.,  50  (12): [PMID:17506538] [10.1021/jm0604528]

Source