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1-Isopropyl-3-(4-(4-((thiiran-2-ylmethyl)sulfonyl)phenoxy)phenyl)urea ID: ALA2442884
Chembl Id: CHEMBL2442884
PubChem CID: 72714338
Max Phase: Preclinical
Molecular Formula: C19H22N2O4S2
Molecular Weight: 406.53
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CC(C)NC(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
Standard InChI: InChI=1S/C19H22N2O4S2/c1-13(2)20-19(22)21-14-3-5-15(6-4-14)25-16-7-9-18(10-8-16)27(23,24)12-17-11-26-17/h3-10,13,17H,11-12H2,1-2H3,(H2,20,21,22)
Standard InChI Key: PXYTTWPKWBWEHH-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: 406.53Molecular Weight (Monoisotopic): 406.1021AlogP: 3.90#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: 2.65CX LogD: 2.65Aromatic Rings: 2Heavy Atoms: 27QED Weighted: 0.68Np Likeness Score: -1.34
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 ]
