ID: ALA2385481

Max Phase: Preclinical

Molecular Formula: C13H18N2O4S

Molecular Weight: 298.36

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  O=C(NO)[C@H]1CCCN1S(=O)(=O)CCc1ccccc1

Standard InChI:  InChI=1S/C13H18N2O4S/c16-13(14-17)12-7-4-9-15(12)20(18,19)10-8-11-5-2-1-3-6-11/h1-3,5-6,12,17H,4,7-10H2,(H,14,16)/t12-/m1/s1

Standard InChI Key:  FTQOZDRDOVWSBK-GFCCVEGCSA-N

Associated Targets(Human)

Matrix metalloproteinase 7 1073 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Matrix metalloproteinase-1 7046 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Matrix metalloproteinase 13 4133 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Matrix metalloproteinase 12 1130 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Matrix metalloproteinase 8 1942 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 298.36Molecular Weight (Monoisotopic): 298.0987AlogP: 0.53#Rotatable Bonds: 5
Polar Surface Area: 86.71Molecular Species: NEUTRALHBA: 4HBD: 2
#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): 0
CX Acidic pKa: 8.71CX Basic pKa: CX LogP: 0.36CX LogD: 0.34
Aromatic Rings: 1Heavy Atoms: 20QED Weighted: 0.61Np Likeness Score: -1.25

References

1. Mori M, Massaro A, Calderone V, Fragai M, Luchinat C, Mordini A..  (2013)  Discovery of a New Class of Potent MMP Inhibitors by Structure-Based Optimization of the Arylsulfonamide Scaffold.,  (6): [PMID:24900710] [10.1021/ml300446a]

Source