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Compounds
ALA1601194

ID: ALA1601194

Max Phase: Preclinical

Molecular Formula: C21H25N3O5S

Molecular Weight: 431.51

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Representations

Canonical SMILES: CS(=O)(=O)N(CC(=O)N1CCC(C(N)=O)CC1)c1ccc(Oc2ccccc2)cc1

Standard InChI: InChI=1S/C21H25N3O5S/c1-30(27,28)24(15-20(25)23-13-11-16(12-14-23)21(22)26)17-7-9-19(10-8-17)29-18-5-3-2-4-6-18/h2-10,16H,11-15H2,1H3,(H2,22,26)

Standard InChI Key: VATJQVNUAJMGHW-UHFFFAOYSA-N

Associated Targets(Human)

Peroxisome proliferator-activated receptor gamma/Nuclear receptor corepressor 2 239 Activities

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

Photoreceptor-specific nuclear receptor 502 Activities

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

Mothers against decapentaplegic homolog 3 68039 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

Tyrosyl-DNA phosphodiesterase 1 345557 Activities

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

Associated Targets(non-human)

Beta-lactamase AmpC 62480 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: 431.51	Molecular Weight (Monoisotopic): 431.1515	AlogP: 1.97	#Rotatable Bonds: 7
Polar Surface Area: 110.01	Molecular Species: NEUTRAL	HBA: 5	HBD: 1
#RO5 Violations: 0	HBA (Lipinski): 8	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 0
CX Acidic pKa:	CX Basic pKa:	CX LogP: 0.45	CX LogD: 0.45
Aromatic Rings: 2	Heavy Atoms: 30	QED Weighted: 0.72	Np Likeness Score: -1.61

References

1. PubChem BioAssay data set,

Source

Source(1):

PubChem BioAssays