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Compounds
ALA505809

3-(4-Hydroxy-3,5-dimethoxy-phenyl)-N-(1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-3-ylmethyl)-acrylamide

ID: ALA505809

Chembl Id: CHEMBL505809

PubChem CID: 25147720

Max Phase: Preclinical

Molecular Formula: C33H38N2O8

Molecular Weight: 590.67

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1cc2c(cc1OC)-c1c(OC)c(OC)c(CNC(=O)/C=C/c3cc(OC)c(O)c(OC)c3)c3c1C(C2)N(C)CC3

Standard InChI: InChI=1S/C33H38N2O8/c1-35-11-10-20-22(17-34-28(36)9-8-18-12-26(40-4)31(37)27(13-18)41-5)32(42-6)33(43-7)30-21-16-25(39-3)24(38-2)15-19(21)14-23(35)29(20)30/h8-9,12-13,15-16,23,37H,10-11,14,17H2,1-7H3,(H,34,36)/b9-8+

Standard InChI Key: KSIMWJCBQFJWAR-CMDGGOBGSA-N

Alternative Forms

Parent:

ALA505809
(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-N-[(1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-3-yl)methyl]prop-2-enamide

Associated Targets(non-human)

Poliovirus 1 (1274 Activities)

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

Coxsackievirus B1 (166 Activities)

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

Echovirus E13 (7 Activities)

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

rhinovirus B14 (1052 Activities)

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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: 590.67	Molecular Weight (Monoisotopic): 590.2628	AlogP: 4.53	#Rotatable Bonds: 10
Polar Surface Area: 107.95	Molecular Species: NEUTRAL	HBA: 9	HBD: 2
#RO5 Violations: 1	HBA (Lipinski): 10	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 1
CX Acidic pKa: 9.31	CX Basic pKa: 6.97	CX LogP: 3.76	CX LogD: 3.61
Aromatic Rings: 3	Heavy Atoms: 43	QED Weighted: 0.33	Np Likeness Score: 0.76

References

1. Spasova M, Philipov S, Nikolaeva-Glomb L, Galabov AS, Milkova Ts.. (2008) Cinnamoyl- and hydroxycinnamoyl amides of glaucine and their antioxidative and antiviral activities., 16 (15): [PMID:18590964] [10.1016/j.bmc.2008.06.010]

Source

Source(1):

Scientific Literature