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Compounds
ALA1314088

ID: ALA1314088

Max Phase: Preclinical

Molecular Formula: C20H22N6O2S

Molecular Weight: 410.50

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Representations

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

Associated Targets(Human)

Microtubule-associated protein tau 95507 Activities

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

DNA polymerase beta 23632 Activities

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

Beta-glucocerebrosidase 14647 Activities

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

Sentrin-specific protease 8 1687 Activities

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

Histone acetyltransferase GCN5 14285 Activities

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

Sentrin-specific protease 7 1073 Activities

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

Sentrin-specific protease 6 1074 Activities

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

ATPase family AAA domain-containing protein 5 122566 Activities

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

Caspase-3 3632 Activities

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

Associated Targets(non-human)

Nuclear receptor ROR-gamma 89407 Activities

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

Plasmodium falciparum 966862 Activities

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: 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: 0	HBA (Lipinski): 8	HBD (Lipinski): 4	#RO5 Violations (Lipinski): 0
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