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Pleurothiazole ID: ALA4160089
Chembl Id: CHEMBL4160089
PubChem CID: 139589894
Max Phase: Preclinical
Molecular Formula: C22H25NO4S
Molecular Weight: 399.51
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: C[C@@H]1CO[C@@H]2c3c(O)cc4scnc4c3C[C@H]3[C@H](C(=O)O)CC[C@H]4[C@@H]1CC[C@@]243
Standard InChI: InChI=1S/C22H25NO4S/c1-10-8-27-20-18-13(19-17(7-16(18)24)28-9-23-19)6-15-12(21(25)26)2-3-14-11(10)4-5-22(14,15)20/h7,9-12,14-15,20,24H,2-6,8H2,1H3,(H,25,26)/t10-,11-,12-,14+,15+,20-,22-/m1/s1
Standard InChI Key: VUPURRJSLQKYJL-POJXQBLJSA-N
Associated Targets(non-human) Molecule Features Natural Product: YesOral: 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: 399.51Molecular Weight (Monoisotopic): 399.1504AlogP: 4.39#Rotatable Bonds: 1Polar Surface Area: 79.65Molecular Species: ACIDHBA: 5HBD: 2#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 4.60CX Basic pKa: 2.31CX LogP: 3.80CX LogD: 1.01Aromatic Rings: 2Heavy Atoms: 28QED Weighted: 0.74Np Likeness Score: 1.62
References 1. Sandargo B, Thongbai B, Stadler M, Surup F.. (2018) Cysteine-Derived Pleurotin Congeners from the Nematode-Trapping Basidiomycete Hohenbuehelia grisea., 81 (2): [PMID:29356520 ] [10.1021/acs.jnatprod.7b00713 ]