2-Chloro-8-methoxy-5-methylphenanthridinium chloride

ID: ALA3288328

Chembl Id: CHEMBL3288328

PubChem CID: 90643946

Max Phase: Preclinical

Molecular Formula: C15H13Cl2NO

Molecular Weight: 258.73

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1)c[n+](C)c1ccc(Cl)cc21.[Cl-]

Standard InChI:  InChI=1S/C15H13ClNO.ClH/c1-17-9-10-7-12(18-2)4-5-13(10)14-8-11(16)3-6-15(14)17;/h3-9H,1-2H3;1H/q+1;/p-1

Standard InChI Key:  PSVRELOQFNHYPZ-UHFFFAOYSA-M

Associated Targets(Human)

DDC Tclin DOPA decarboxylase (27 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: 258.73Molecular Weight (Monoisotopic): 258.0680AlogP: 3.48#Rotatable Bonds: 1
Polar Surface Area: 13.11Molecular Species: NEUTRALHBA: 1HBD:
#RO5 Violations: HBA (Lipinski): 2HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: -0.73CX LogD: -0.73
Aromatic Rings: 3Heavy Atoms: 18QED Weighted: 0.48Np Likeness Score: 0.04

References

1. Cheng P, Zhou J, Qing Z, Kang W, Liu S, Liu W, Xie H, Zeng J..  (2014)  Synthesis of 5-methyl phenanthridium derivatives: a new class of human DOPA decarboxylase inhibitors.,  24  (12): [PMID:24794108] [10.1016/j.bmcl.2014.04.047]

Source