rac-5-(4-chlorophenyl)-N,N-dimethyl-5-(pyridin-2-yl)pentan-1-amine

ID: ALA3288467

Chembl Id: CHEMBL3288467

PubChem CID: 90644652

Max Phase: Preclinical

Molecular Formula: C18H23ClN2

Molecular Weight: 302.85

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CN(C)CCCCC(c1ccc(Cl)cc1)c1ccccn1

Standard InChI:  InChI=1S/C18H23ClN2/c1-21(2)14-6-4-7-17(18-8-3-5-13-20-18)15-9-11-16(19)12-10-15/h3,5,8-13,17H,4,6-7,14H2,1-2H3

Standard InChI Key:  OPBOSQCGJGBHJP-UHFFFAOYSA-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: 302.85Molecular Weight (Monoisotopic): 302.1550AlogP: 4.60#Rotatable Bonds: 7
Polar Surface Area: 16.13Molecular Species: BASEHBA: 2HBD:
#RO5 Violations: HBA (Lipinski): 2HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 9.79CX LogP: 4.47CX LogD: 2.11
Aromatic Rings: 2Heavy Atoms: 21QED Weighted: 0.69Np Likeness Score: -1.03

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