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Compounds
ALA1727247

ID: ALA1727247

Max Phase: Preclinical

Molecular Formula: C23H24ClN3O2S

Molecular Weight: 441.98

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Representations

Canonical SMILES: Cc1ccc(Cl)cc1N1CCN(C(=O)CSc2cc(=O)n(C)c3ccccc23)CC1

Standard InChI: InChI=1S/C23H24ClN3O2S/c1-16-7-8-17(24)13-20(16)26-9-11-27(12-10-26)23(29)15-30-21-14-22(28)25(2)19-6-4-3-5-18(19)21/h3-8,13-14H,9-12,15H2,1-2H3

Standard InChI Key: SOPGMAUDVXIZMJ-UHFFFAOYSA-N

Associated Targets(Human)

Lysine-specific demethylase 4A 52245 Activities

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

Nuclear factor erythroid 2-related factor 2 95332 Activities

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

HepG2 196354 Activities

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

HEK293 82097 Activities

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

Glucagon-like peptide 1 receptor 111429 Activities

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

Tyrosyl-DNA phosphodiesterase 1 345557 Activities

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

TAR DNA-binding protein 43 40113 Activities

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

Parathyroid hormone receptor 47172 Activities

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

Galactocerebrosidase 1984 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: 441.98	Molecular Weight (Monoisotopic): 441.1278	AlogP: 3.94	#Rotatable Bonds: 4
Polar Surface Area: 45.55	Molecular Species: NEUTRAL	HBA: 5	HBD: 0
#RO5 Violations: 0	HBA (Lipinski): 5	HBD (Lipinski): 0	#RO5 Violations (Lipinski): 0
CX Acidic pKa:	CX Basic pKa: 1.77	CX LogP: 3.27	CX LogD: 3.27
Aromatic Rings: 3	Heavy Atoms: 30	QED Weighted: 0.58	Np Likeness Score: -1.72

References

1. PubChem BioAssay data set,

Source

Source(1):

PubChem BioAssays