JavaScript seems to be disabled in your browser. For the best experience on our site, be sure to turn on Javascript in your browser.

྾

2,8-dimethoxy-5-methylphenanthridinium chloride

ID: ALA2323151

Chembl Id: CHEMBL2323151

PubChem CID: 71524055

Max Phase: Preclinical

Molecular Formula: C16H16ClNO2

Molecular Weight: 254.31

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

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

Standard InChI: InChI=1S/C16H16NO2.ClH/c1-17-10-11-8-12(18-2)4-6-14(11)15-9-13(19-3)5-7-16(15)17;/h4-10H,1-3H3;1H/q+1;/p-1

Standard InChI Key: BNWJMOBMFSATPX-UHFFFAOYSA-M

TOP1 Tclin DNA topoisomerase I (7553 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TOP2A Tclin DNA topoisomerase II alpha (6317 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TOP2B Tclin DNA topoisomerase II beta (959 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

DDC Tclin DOPA decarboxylase (27 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Molecular Weight: 254.31	Molecular Weight (Monoisotopic): 254.1176	AlogP: 2.83	#Rotatable Bonds: 2
Polar Surface Area: 22.34	Molecular Species: NEUTRAL	HBA: 2	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 3	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: -1.49	CX LogD: -1.49
Aromatic Rings: 3	Heavy Atoms: 19	QED Weighted: 0.52	Np Likeness Score: 0.43

1. Baechler SA, Fehr M, Habermeyer M, Hofmann A, Merz KH, Fiebig HH, Marko D, Eisenbrand G.. (2013) Synthesis, topoisomerase-targeting activity and growth inhibition of lycobetaine analogs., 21 (3): [PMID:23266176] [10.1016/j.bmc.2012.11.011]
2. 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(1):