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Compounds
ALA206717

7-benzyl-9,10-dimethoxy-5,8,13,13a-tetrahydro-6H-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinolin-7-ium

ID: ALA206717

Chembl Id: CHEMBL206717

PubChem CID: 21564470

Max Phase: Preclinical

Molecular Formula: C27H28NO4+

Molecular Weight: 430.52

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1ccc2c(c1OC)C[N+]1(Cc3ccccc3)CCc3cc4c(cc3C1C2)OCO4

Standard InChI: InChI=1S/C27H28NO4/c1-29-24-9-8-19-12-23-21-14-26-25(31-17-32-26)13-20(21)10-11-28(23,16-22(19)27(24)30-2)15-18-6-4-3-5-7-18/h3-9,13-14,23H,10-12,15-17H2,1-2H3/q+1

Standard InChI Key: ZTCXXLUNOLOKTQ-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA206717
13-Benzyl-16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene
Alternative Forms:

ALA206717
13-Benzyl-16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene;bromide

Associated Targets(Human)

ABCC8 Tclin Sulfonylurea receptor 1 (14 Activities)

Discover Target: ABCC8

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

KCNJ11 Tclin Sulfonylurea receptor 1, Kir6.2 (325 Activities)

Discover Target: KCNJ11

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

Associated Targets(non-human)

Escherichia coli (133304 Activities)

Explore this target

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

Molecule Features

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

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: 430.52	Molecular Weight (Monoisotopic): 430.2013	AlogP: 4.80	#Rotatable Bonds: 4
Polar Surface Area: 36.92	Molecular Species: NEUTRAL	HBA: 4	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 5	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 0.65	CX LogD: 0.65
Aromatic Rings: 3	Heavy Atoms: 32	QED Weighted: 0.56	Np Likeness Score: 0.99

References

1. Bian X, He L, Yang G.. (2006) Synthesis and antihyperglycemic evaluation of various protoberberine derivatives., 16 (5): [PMID:16359864] [10.1016/j.bmcl.2005.11.045]

Source

Source(1):

Scientific Literature