The store will not work correctly when cookies are disabled.
JavaScript seems to be disabled in your browser. For the best experience on our site, be sure to turn on Javascript in your browser.
1-Ethyl-3-(4-(4-((thiiran-2-ylmethyl)sulfonyl)phenoxy)phenyl)urea ID: ALA2442882
Chembl Id: CHEMBL2442882
PubChem CID: 72714336
Max Phase: Preclinical
Molecular Formula: C18H20N2O4S2
Molecular Weight: 392.50
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CCNC(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
Standard InChI: InChI=1S/C18H20N2O4S2/c1-2-19-18(21)20-13-3-5-14(6-4-13)24-15-7-9-17(10-8-15)26(22,23)12-16-11-25-16/h3-10,16H,2,11-12H2,1H3,(H2,19,20,21)
Standard InChI Key: XCRZYFVDWZHDQG-UHFFFAOYSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: 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
Calculated Properties Molecular Weight: 392.50Molecular Weight (Monoisotopic): 392.0864AlogP: 3.51#Rotatable Bonds: 7Polar Surface Area: 84.50Molecular Species: NEUTRALHBA: 5HBD: 2#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: CX LogP: 2.23CX LogD: 2.23Aromatic Rings: 2Heavy Atoms: 26QED Weighted: 0.70Np Likeness Score: -1.41
References 1. Gooyit M, Song W, Mahasenan KV, Lichtenwalter K, Suckow MA, Schroeder VA, Wolter WR, Mobashery S, Chang M.. (2013) O-phenyl carbamate and phenyl urea thiiranes as selective matrix metalloproteinase-2 inhibitors that cross the blood-brain barrier., 56 (20): [PMID:24028490 ] [10.1021/jm401217d ]
