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Compounds
ALA1390274

SID852922

ID: ALA1390274

Chembl Id: CHEMBL1390274

PubChem CID: 655565

Max Phase: Preclinical

Molecular Formula: C21H26N2O5

Molecular Weight: 386.45

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCOc1ccc2nc(O)c(CN(CC3COCCO3)C(=O)C3CC3)cc2c1

Standard InChI: InChI=1S/C21H26N2O5/c1-2-27-17-5-6-19-15(10-17)9-16(20(24)22-19)11-23(21(25)14-3-4-14)12-18-13-26-7-8-28-18/h5-6,9-10,14,18H,2-4,7-8,11-13H2,1H3,(H,22,24)

Standard InChI Key: HPLSDZDHRCCDEF-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA1390274
N-(1,4-dioxan-2-ylmethyl)-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]cyclopropanecarboxamide

Associated Targets(Human)

HSD17B10 Tchem Endoplasmic reticulum-associated amyloid beta-peptide-binding protein (20669 Activities)

Discover Target: HSD17B10

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

YWHAG Tchem 14-3-3 protein gamma (58 Activities)

Discover Target: YWHAG

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

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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

HPGD Tchem 15-hydroxyprostaglandin dehydrogenase [NAD+] (24926 Activities)

Discover Target: HPGD

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

GAA Tclin Lysosomal alpha-glucosidase (35701 Activities)

Discover Target: GAA

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

BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)

Discover Target: BAZ2B

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

RUNX1 Tbio Runt-related transcription factor 1/Core-binding factor subunit beta (7867 Activities)

Discover Target: RUNX1

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

POLI Tchem DNA polymerase iota (116820 Activities)

Discover Target: POLI

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

Associated Targets(non-human)

clpP ATP-dependent Clp protease proteolytic subunit (20705 Activities)

Discover Target: clpP

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

vpr Aberrant vpr protein (14595 Activities)

Discover Target: vpr

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: 386.45	Molecular Weight (Monoisotopic): 386.1842	AlogP: 2.49	#Rotatable Bonds: 7
Polar Surface Area: 81.12	Molecular Species: NEUTRAL	HBA: 6	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 7	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 11.38	CX Basic pKa: 1.68	CX LogP: 2.36	CX LogD: 2.36
Aromatic Rings: 2	Heavy Atoms: 28	QED Weighted: 0.79	Np Likeness Score: -1.32

References

1. PubChem BioAssay data set,

Source

Source(1):

PubChem BioAssays