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(2-Methyl-1-{[4-(5-methylthiophen-2-yl)phenyl]sulfonamide}propyl)phosphonic acid

ID: ALA3752826

Chembl Id: CHEMBL3752826

PubChem CID: 127029508

Max Phase: Preclinical

Molecular Formula: C15H20NO5PS2

Molecular Weight: 389.44

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Cc1ccc(-c2ccc(S(=O)(=O)NC(C(C)C)P(=O)(O)O)cc2)s1

Standard InChI: InChI=1S/C15H20NO5PS2/c1-10(2)15(22(17,18)19)16-24(20,21)13-7-5-12(6-8-13)14-9-4-11(3)23-14/h4-10,15-16H,1-3H3,(H2,17,18,19)

Standard InChI Key: VKONUXHCJZOMEM-UHFFFAOYSA-N

MMP2 Tchem Matrix metalloproteinase-2 (6627 Activities)

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

MMP8 Tchem Matrix metalloproteinase 8 (1942 Activities)

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

MMP9 Tchem Matrix metalloproteinase 9 (6779 Activities)

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

MMP13 Tchem Matrix metalloproteinase 13 (4133 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: 389.44	Molecular Weight (Monoisotopic): 389.0521	AlogP: 3.16	#Rotatable Bonds: 6
Polar Surface Area: 103.70	Molecular Species: ACID	HBA: 4	HBD: 3
#RO5 Violations: ┄	HBA (Lipinski): 6	HBD (Lipinski): 3	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 1.48	CX Basic pKa: ┄	CX LogP: 2.94	CX LogD: 0.54
Aromatic Rings: 2	Heavy Atoms: 24	QED Weighted: 0.66	Np Likeness Score: -1.10

1. Beutel B, Daniliuc CG, Riemann B, Schäfers M, Haufe G.. (2016) Fluorinated matrix metalloproteinases inhibitors--Phosphonate based potential probes for positron emission tomography., 24 (4): [PMID:26810711] [10.1016/j.bmc.2016.01.017]

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