diethyl 4-(4-acetamidophenylamino)quinoline-3,6-dicarboxylate

Names and Identifiers

Canonical SMILES: CCOC(=O)c1ccc2ncc(C(=O)OCC)c(Nc3ccc(NC(C)=O)cc3)c2c1

Standard InChI: InChI=1S/C23H23N3O5/c1-4-30-22(28)15-6-11-20-18(12-15)21(19(13-24-20)23(29)31-5-2)26-17-9-7-16(8-10-17)25-14(3)27/h6-13H,4-5H2,1-3H3,(H,24,26)(H,25,27)

Standard InChI Key: QDRFZGBUDIQUSQ-UHFFFAOYSA-N

Molfile:

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M  END

Alternative Forms

Parent:

ALA265130
Diethyl 4-(4-acetamidophenylamino)quinoline-3,6-dicarboxylate

Associated Targets(non-human)

Dyrk1a Dual-specificity tyrosine-phosphorylation regulated kinase 1A (42 Activities)

Discover Target: Dyrk1a

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

Biocomponents

Calculated Properties

Molecular Weight: 421.45	Molecular Weight (Monoisotopic): 421.1638	AlogP: 4.29	#Rotatable Bonds: 7
Polar Surface Area: 106.62	Molecular Species: NEUTRAL	HBA: 7	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 8	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 5.21	CX LogP: 4.83	CX LogD: 4.83
Aromatic Rings: 3	Heavy Atoms: 31	QED Weighted: 0.55	Np Likeness Score: -1.10

References

1. Kim ND, Yoon J, Kim JH, Lee JT, Chon YS, Hwang MK, Ha I, Song WJ.. (2006) Putative therapeutic agents for the learning and memory deficits of people with Down syndrome., 16 (14): [PMID:16698266] [10.1016/j.bmcl.2006.04.042]

Source

Source(1):

Scientific Literature