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4-(4-((Thiiran-2-ylmethyl)sulfonyl)phenoxy)phenyl Isopropylcarbamate ID: ALA2442880
Chembl Id: CHEMBL2442880
PubChem CID: 72714335
Max Phase: Preclinical
Molecular Formula: C19H21NO5S2
Molecular Weight: 407.51
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CC(C)NC(=O)Oc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
Standard InChI: InChI=1S/C19H21NO5S2/c1-13(2)20-19(21)25-16-5-3-14(4-6-16)24-15-7-9-18(10-8-15)27(22,23)12-17-11-26-17/h3-10,13,17H,11-12H2,1-2H3,(H,20,21)
Standard InChI Key: SJWVELZZBPYZRG-UHFFFAOYSA-N
Associated Targets(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: 407.51Molecular Weight (Monoisotopic): 407.0861AlogP: 3.86#Rotatable Bonds: 7Polar Surface Area: 81.70Molecular Species: NEUTRALHBA: 6HBD: 1#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: CX LogP: 3.02CX LogD: 3.02Aromatic Rings: 2Heavy Atoms: 27QED Weighted: 0.70Np Likeness Score: -0.81
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 ]
