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Compounds
ALA1601362

SID3715252

ID: ALA1601362

Chembl Id: CHEMBL1601362

PubChem CID: 2537618

Max Phase: Preclinical

Molecular Formula: C21H22N4O4S2

Molecular Weight: 458.57

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Cc1nnc(SCC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1-c1ccccc1

Standard InChI: InChI=1S/C21H22N4O4S2/c1-16-22-23-21(25(16)18-5-3-2-4-6-18)30-15-20(26)17-7-9-19(10-8-17)31(27,28)24-11-13-29-14-12-24/h2-10H,11-15H2,1H3

Standard InChI Key: QLXFIKWDYCGEIO-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA1601362
2-[(5-Methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-morpholin-4-ylsulfonylphenyl)ethanone

Associated Targets(Human)

KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)

Discover Target: KDM4A

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

EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

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

VDR Tclin Vitamin D receptor (26531 Activities)

Discover Target: VDR

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

RAN Tchem GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 (21853 Activities)

Discover Target: RAN

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

RGS4 Tchem Regulator of G-protein signaling 4 (13867 Activities)

Discover Target: RGS4

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

Associated Targets(non-human)

Cruzipain (33337 Activities)

Explore this target

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

TGR Thioredoxin glutathione reductase (28579 Activities)

Discover Target: TGR

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

ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)

Discover Target: ffp

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

Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)

Discover Target: Txnrd1

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

Tb08.30K1.730 Putative uncharacterized protein (6616 Activities)

Discover Target: Tb08.30K1.730

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: 458.57	Molecular Weight (Monoisotopic): 458.1082	AlogP: 2.57	#Rotatable Bonds: 7
Polar Surface Area: 94.39	Molecular Species: NEUTRAL	HBA: 8	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 8	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 13.12	CX Basic pKa: 1.89	CX LogP: 1.97	CX LogD: 1.97
Aromatic Rings: 3	Heavy Atoms: 31	QED Weighted: 0.40	Np Likeness Score: -2.46

References

1. PubChem BioAssay data set,

Source

Source(1):

PubChem BioAssays