(E)-3-(4-chlorophenyl)-N,N-diethyl-3-(pyridin-2-yl)prop-2-en-1-amine

ID: ALA3288452

Chembl Id: CHEMBL3288452

PubChem CID: 90644649

Max Phase: Preclinical

Molecular Formula: C18H21ClN2

Molecular Weight: 300.83

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCN(CC)C/C=C(\c1ccc(Cl)cc1)c1ccccn1

Standard InChI:  InChI=1S/C18H21ClN2/c1-3-21(4-2)14-12-17(18-7-5-6-13-20-18)15-8-10-16(19)11-9-15/h5-13H,3-4,14H2,1-2H3/b17-12+

Standard InChI Key:  MGCIUWVGTGEEQE-SFQUDFHCSA-N

Associated Targets(non-human)

CRT Chloroquine resistance transporter (206 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Plasmodium falciparum (966862 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: 300.83Molecular Weight (Monoisotopic): 300.1393AlogP: 4.51#Rotatable Bonds: 6
Polar Surface Area: 16.13Molecular Species: BASEHBA: 2HBD:
#RO5 Violations: HBA (Lipinski): 2HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 9.10CX LogP: 4.44CX LogD: 2.74
Aromatic Rings: 2Heavy Atoms: 21QED Weighted: 0.78Np Likeness Score: -0.93

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