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3-[(4-Pentafluorosulfanylphenyl)amino]benzoic acid

ID: ALA3623737

Chembl Id: CHEMBL3623737

PubChem CID: 122192742

Max Phase: Preclinical

Molecular Formula: C13H10F5NO2S

Molecular Weight: 339.29

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=C(O)c1cccc(Nc2ccc(S(F)(F)(F)(F)F)cc2)c1

Standard InChI: InChI=1S/C13H10F5NO2S/c14-22(15,16,17,18)12-6-4-10(5-7-12)19-11-3-1-2-9(8-11)13(20)21/h1-8,19H,(H,20,21)

Standard InChI Key: RBZKHEAQINDUAJ-UHFFFAOYSA-N

PTGS1 Tclin Cyclooxygenase-1 (9233 Activities)

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

AKR1C3 Tchem Aldo-keto-reductase family 1 member C3 (1414 Activities)

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

AKR1C2 Tchem Aldo-keto reductase family 1 member C2 (639 Activities)

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

PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)

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

Asic5 Acid-sensing ion channel 5 (10 Activities)

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

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

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Molecular Weight: 339.29	Molecular Weight (Monoisotopic): 339.0352	AlogP: 5.79	#Rotatable Bonds: 4
Polar Surface Area: 49.33	Molecular Species: ACID	HBA: 2	HBD: 2
#RO5 Violations: 1	HBA (Lipinski): 3	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 1
CX Acidic pKa: 4.75	CX Basic pKa: ┄	CX LogP: 4.70	CX LogD: 2.08
Aromatic Rings: 2	Heavy Atoms: 22	QED Weighted: 0.69	Np Likeness Score: -0.65

1. Hendriks CM, Penning TM, Zang T, Wiemuth D, Gründer S, Sanhueza IA, Schoenebeck F, Bolm C.. (2015) Pentafluorosulfanyl-containing flufenamic acid analogs: Syntheses, properties and biological activities., 25 (20): [PMID:26372652] [10.1016/j.bmcl.2015.09.012]

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