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Compounds
ALA1729353

SID85267991

ID: ALA1729353

Chembl Id: CHEMBL1729353

PubChem CID: 2397406

Max Phase: Preclinical

Molecular Formula: C19H21N3O4

Molecular Weight: 355.39

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=C(COC(=O)c1cccnc1O)Nc1ccc(N2CCCCC2)cc1

Standard InChI: InChI=1S/C19H21N3O4/c23-17(13-26-19(25)16-5-4-10-20-18(16)24)21-14-6-8-15(9-7-14)22-11-2-1-3-12-22/h4-10H,1-3,11-13H2,(H,20,24)(H,21,23)

Standard InChI Key: VBYQESZTNWDYIO-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA1729353
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2-oxo-1H-pyridine-3-carboxylate

Associated Targets(Human)

MITF Tchem Microphthalmia-associated transcription factor (3197 Activities)

Discover Target: MITF

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

NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)

Discover Target: NFE2L2

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

Jurkat (10389 Activities)

Explore this target

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

NCOA3 Tchem Nuclear receptor coactivator 3 (240 Activities)

Discover Target: NCOA3

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

NCOA1 Tchem Nuclear receptor coactivator 1 (241 Activities)

Discover Target: NCOA1

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

GLS Tchem Glutaminase kidney isoform, mitochondrial (16997 Activities)

Discover Target: GLS

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

ATXN2 Tbio Ataxin-2 (54410 Activities)

Discover Target: ATXN2

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

GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)

Discover Target: GNAS

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

Associated Targets(non-human)

Alpha trans-inducing protein (VP16) (945 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: 355.39	Molecular Weight (Monoisotopic): 355.1532	AlogP: 2.57	#Rotatable Bonds: 5
Polar Surface Area: 91.76	Molecular Species: NEUTRAL	HBA: 6	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 7	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 11.56	CX Basic pKa: 5.15	CX LogP: 3.57	CX LogD: 3.57
Aromatic Rings: 2	Heavy Atoms: 26	QED Weighted: 0.80	Np Likeness Score: -1.68

References

1. PubChem BioAssay data set,

Source

Source(1):

PubChem BioAssays