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3-{[(5-Isopropyl-3-methyl-1-benzothien-2-yl)sulfonyl]amino}benzoic acid

ID: ALA3731843

Chembl Id: CHEMBL3731843

PubChem CID: 56929810

Max Phase: Preclinical

Molecular Formula: C19H19NO4S2

Molecular Weight: 389.50

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Cc1c(S(=O)(=O)Nc2cccc(C(=O)O)c2)sc2ccc(C(C)C)cc12

Standard InChI: InChI=1S/C19H19NO4S2/c1-11(2)13-7-8-17-16(10-13)12(3)19(25-17)26(23,24)20-15-6-4-5-14(9-15)18(21)22/h4-11,20H,1-3H3,(H,21,22)

Standard InChI Key: GMPUAEBALQTUPO-UHFFFAOYSA-N

Parent:

ALA3731843
3-[(3-Methyl-5-propan-2-yl-1-benzothiophen-2-yl)sulfonylamino]benzoic acid

PFKFB3 Tchem 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (1469 Activities)

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

PFKFB4 Tchem 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 4 (37 Activities)

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

PFKFB3 Tchem fructose-2,6-bisphosphatase 3/4 (29 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: 389.50	Molecular Weight (Monoisotopic): 389.0756	AlogP: 4.83	#Rotatable Bonds: 5
Polar Surface Area: 83.47	Molecular Species: ACID	HBA: 4	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 5	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 3.96	CX Basic pKa: ┄	CX LogP: 4.92	CX LogD: 1.04
Aromatic Rings: 3	Heavy Atoms: 26	QED Weighted: 0.65	Np Likeness Score: -1.19

1. (2012) New compounds,
2. (2016) Sulfonamide compounds,
3. Wang Y, Qu C, Liu T, Wang C.. (2020) PFKFB3 inhibitors as potential anticancer agents: Mechanisms of action, current developments, and structure-activity relationships., 203 [PMID:32679452] [10.1016/j.ejmech.2020.112612]

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