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Compounds
ALA3392622

ID: ALA3392622

Max Phase: Preclinical

Molecular Formula: C20H15ClFN3O5S

Molecular Weight: 463.87

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Representations

Canonical SMILES: COC(=O)c1ccc(NC(=O)c2nc(S(=O)(=O)Cc3ccccc3F)ncc2Cl)cc1

Standard InChI: InChI=1S/C20H15ClFN3O5S/c1-30-19(27)12-6-8-14(9-7-12)24-18(26)17-15(21)10-23-20(25-17)31(28,29)11-13-4-2-3-5-16(13)22/h2-10H,11H2,1H3,(H,24,26)

Standard InChI Key: NRVAPWDZRZMAJS-UHFFFAOYSA-N

Associated Targets(Human)

DNA polymerase iota 116820 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

Mothers against decapentaplegic homolog 3 68039 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

Alpha-synuclein 10960 Activities

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

Associated Targets(non-human)

Thioredoxin reductase 1, cytoplasmic 45279 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: 463.87	Molecular Weight (Monoisotopic): 463.0405	AlogP: 3.28	#Rotatable Bonds: 6
Polar Surface Area: 115.32	Molecular Species: NEUTRAL	HBA: 7	HBD: 1
#RO5 Violations: 0	HBA (Lipinski): 8	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 0
CX Acidic pKa: 12.56	CX Basic pKa:	CX LogP: 3.67	CX LogD: 3.67
Aromatic Rings: 3	Heavy Atoms: 31	QED Weighted: 0.44	Np Likeness Score: -1.96

References

1. PubChem BioAssay data set,

Source

Source(1):

PubChem BioAssays