(E)-4-(3-chlorophenyl)-N,N-dimethyl-4-(pyridin-2-yl)but-3-en-1-amine

ID: ALA3288461

Chembl Id: CHEMBL3288461

PubChem CID: 86302641

Max Phase: Preclinical

Molecular Formula: C17H19ClN2

Molecular Weight: 286.81

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CN(C)CC/C=C(\c1cccc(Cl)c1)c1ccccn1

Standard InChI:  InChI=1S/C17H19ClN2/c1-20(2)12-6-9-16(17-10-3-4-11-19-17)14-7-5-8-15(18)13-14/h3-5,7-11,13H,6,12H2,1-2H3/b16-9+

Standard InChI Key:  QOMYVEXURLCDMM-CXUHLZMHSA-N

Associated Targets(non-human)

CRT Chloroquine resistance transporter (206 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: 286.81Molecular Weight (Monoisotopic): 286.1237AlogP: 4.12#Rotatable Bonds: 5
Polar Surface Area: 16.13Molecular Species: BASEHBA: 2HBD:
#RO5 Violations: HBA (Lipinski): 2HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 9.76CX LogP: 4.02CX LogD: 1.69
Aromatic Rings: 2Heavy Atoms: 20QED Weighted: 0.82Np Likeness Score: -0.88

References

1. Deane KJ, Summers RL, Lehane AM, Martin RE, Barrow RA..  (2014)  Chlorpheniramine Analogues Reverse Chloroquine Resistance in Plasmodium falciparum by Inhibiting PfCRT.,  (5): [PMID:24900883] [10.1021/ml5000228]

Source