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

ID: ALA3288460

Chembl Id: CHEMBL3288460

PubChem CID: 90681228

Max Phase: Preclinical

Molecular Formula: C17H21ClN2

Molecular Weight: 288.82

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

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

Standard InChI:  InChI=1S/C17H21ClN2/c1-20(2)13-5-6-16(17-7-3-4-12-19-17)14-8-10-15(18)11-9-14/h3-4,7-12,16H,5-6,13H2,1-2H3

Standard InChI Key:  HRRJJHUYGOZLPF-UHFFFAOYSA-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: 288.82Molecular Weight (Monoisotopic): 288.1393AlogP: 4.21#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: 9.79CX LogP: 4.03CX LogD: 1.67
Aromatic Rings: 2Heavy Atoms: 20QED Weighted: 0.79Np Likeness Score: -1.14

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