2,6-Diethoxybenzylamine hydrochloride

ID: ALA3114407

Chembl Id: CHEMBL3114407

Cas Number: 107694-31-5

PubChem CID: 19835684

Max Phase: Preclinical

Molecular Formula: C11H18ClNO2

Molecular Weight: 195.26

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCOc1cccc(OCC)c1CN.Cl

Standard InChI:  InChI=1S/C11H17NO2.ClH/c1-3-13-10-6-5-7-11(14-4-2)9(10)8-12;/h5-7H,3-4,8,12H2,1-2H3;1H

Standard InChI Key:  HKHKKPJODACHAX-UHFFFAOYSA-N

Associated Targets(non-human)

Maob Monoamine oxidase B (2209 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
LOX Protein-lysine 6-oxidase (17 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
AOC1 Amiloride-sensitive amine oxidase [copper-containing] (20 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mus musculus (284745 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: 195.26Molecular Weight (Monoisotopic): 195.1259AlogP: 1.94#Rotatable Bonds: 5
Polar Surface Area: 44.48Molecular Species: NEUTRALHBA: 3HBD: 1
#RO5 Violations: HBA (Lipinski): 3HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 8.23CX LogP: 1.50CX LogD: 0.61
Aromatic Rings: 1Heavy Atoms: 14QED Weighted: 0.78Np Likeness Score: -0.40

References

1. Lucchesini F, Pocci M, Alfei S, Bertini V, Buffoni F..  (2014)  Synthesis of 2,6-disubstituted benzylamine derivatives as reversible selective inhibitors of copper amine oxidases.,  22  (5): [PMID:24529308] [10.1016/j.bmc.2014.01.037]

Source