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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) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 258.73Molecular Weight (Monoisotopic): 258.0680AlogP: 3.48#Rotatable Bonds: 1Polar 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: -0.73Aromatic 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 ]