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Compounds
ALA1314088

SID22408729

ID: ALA1314088

Chembl Id: CHEMBL1314088

PubChem CID: 8903122

Max Phase: Preclinical

Molecular Formula: C20H22N6O2S

Molecular Weight: 410.50

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Cc1ccc(-c2nnc(SCC(=O)NC(=O)Nc3ccc(C)cc3C)n2N)cc1

Standard InChI: InChI=1S/C20H22N6O2S/c1-12-4-7-15(8-5-12)18-24-25-20(26(18)21)29-11-17(27)23-19(28)22-16-9-6-13(2)10-14(16)3/h4-10H,11,21H2,1-3H3,(H2,22,23,27,28)

Standard InChI Key: WDFNHZBZZHFSSB-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA1314088
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]acetamide

Associated Targets(Human)

MAPT Tclin Microtubule-associated protein tau (95507 Activities)

Discover Target: MAPT

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

POLB Tchem DNA polymerase beta (23632 Activities)

Discover Target: POLB

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

GBA1 Tclin Beta-glucocerebrosidase (14647 Activities)

Discover Target: GBA1

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

SENP8 Tchem Sentrin-specific protease 8 (1687 Activities)

Discover Target: SENP8

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

KAT2A Tchem Histone acetyltransferase GCN5 (14285 Activities)

Discover Target: KAT2A

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

SENP7 Tchem Sentrin-specific protease 7 (1073 Activities)

Discover Target: SENP7

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

SENP6 Tchem Sentrin-specific protease 6 (1074 Activities)

Discover Target: SENP6

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

ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)

Discover Target: ATAD5

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

CASP3 Tchem Caspase-3 (3632 Activities)

Discover Target: CASP3

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

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

Calculated Properties

Molecular Weight: 410.50	Molecular Weight (Monoisotopic): 410.1525	AlogP: 3.02	#Rotatable Bonds: 5
Polar Surface Area: 114.93	Molecular Species: NEUTRAL	HBA: 7	HBD: 3
#RO5 Violations: ┄	HBA (Lipinski): 8	HBD (Lipinski): 4	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 11.07	CX Basic pKa: 1.65	CX LogP: 3.06	CX LogD: 3.06
Aromatic Rings: 3	Heavy Atoms: 29	QED Weighted: 0.44	Np Likeness Score: -2.64

References

1. PubChem BioAssay data set,

Source

Source(1):

PubChem BioAssays