Representations

Canonical SMILES: COc1ccc(S(=O)(=O)N(Cc2cccnc2)C(C(C)C)P(=O)(O)O)cc1

Standard InChI: InChI=1S/C17H23N2O6PS/c1-13(2)17(26(20,21)22)19(12-14-5-4-10-18-11-14)27(23,24)16-8-6-15(25-3)7-9-16/h4-11,13,17H,12H2,1-3H3,(H2,20,21,22)

Standard InChI Key: SQRCOVLYHLVMCB-UHFFFAOYSA-N

Associated Targets(Human)

Matrix metalloproteinase 8 1942 Activities

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

Matrix metalloproteinase 9 6779 Activities

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

Matrix metalloproteinase 13 4133 Activities

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

Matrix metalloproteinase-2 6627 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: 414.42	Molecular Weight (Monoisotopic): 414.1014	AlogP: 2.44	#Rotatable Bonds: 8
Polar Surface Area: 117.03	Molecular Species: ACID	HBA: 5	HBD: 2
#RO5 Violations: 0	HBA (Lipinski): 8	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 0
CX Acidic pKa: 1.47	CX Basic pKa: 4.81	CX LogP: -0.48	CX LogD: -0.90
Aromatic Rings: 2	Heavy Atoms: 27	QED Weighted: 0.64	Np Likeness Score: -1.01

References

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]

Source

Source(1):

Scientific Literature