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Compounds
ALA1503843

4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide

ID: ALA1503843

Max Phase: Preclinical

Molecular Formula: C20H27N5O3S

Molecular Weight: 417.54

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Representations

Canonical SMILES: Cc1ccc(OCCN2CCN(C(=O)CCC(=O)Nc3nnc(C)s3)CC2)cc1

Standard InChI: InChI=1S/C20H27N5O3S/c1-15-3-5-17(6-4-15)28-14-13-24-9-11-25(12-10-24)19(27)8-7-18(26)21-20-23-22-16(2)29-20/h3-6H,7-14H2,1-2H3,(H,21,23,26)

Standard InChI Key: BSEPNJKJRBUMAT-UHFFFAOYSA-N

Associated Targets(Human)

SMN1 Tchem Survival motor neuron protein (34246 Activities)

Discover Target: SMN1

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

HSPA1A Tchem Heat shock 70 kDa protein 1 (164 Activities)

Discover Target: HSPA1A

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

HSPA8 Tchem Heat shock cognate 71 kDa protein (193 Activities)

Discover Target: HSPA8

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

CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

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

DRD3 Tclin Dopamine D3 receptor (14368 Activities)

Discover Target: DRD3

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

Associated Targets(non-human)

Rorc Nuclear receptor ROR-gamma (89407 Activities)

Discover Target: Rorc

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

Impa1 Inositol monophosphatase 1 (16203 Activities)

Discover Target: Impa1

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

Plasmodium falciparum (966862 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

Properties

Molecular Weight: 417.54	Molecular Weight (Monoisotopic): 417.1835	AlogP: 2.10	#Rotatable Bonds: 8
Polar Surface Area: 87.66	Molecular Species: NEUTRAL	HBA: 7	HBD: 1
#RO5 Violations: 0	HBA (Lipinski): 8	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 0
CX Acidic pKa: 7.20	CX Basic pKa: 6.56	CX LogP: 0.79	CX LogD: 0.68
Aromatic Rings: 2	Heavy Atoms: 29	QED Weighted: 0.71	Np Likeness Score: -2.18

References

1. PubChem BioAssay data set,

Source

Source(1):

PubChem BioAssays