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ID: ALA5071002
Max Phase: Preclinical
Molecular Formula: C10H14N2O3S
Molecular Weight: 242.30
Molecule Type: Unknown
Associated Items:
Representations Canonical SMILES: CCCCCSc1ncc(C(=O)O)c(=O)[nH]1
Standard InChI: InChI=1S/C10H14N2O3S/c1-2-3-4-5-16-10-11-6-7(9(14)15)8(13)12-10/h6H,2-5H2,1H3,(H,14,15)(H,11,12,13)
Standard InChI Key: WHWAZIWRYFOXFQ-UHFFFAOYSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: 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
Properties Molecular Weight: 242.30Molecular Weight (Monoisotopic): 242.0725AlogP: 1.75#Rotatable Bonds: 6Polar Surface Area: 83.05Molecular Species: ACIDHBA: 4HBD: 2#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski): 0CX Acidic pKa: 3.44CX Basic pKa: CX LogP: 2.12CX LogD: -1.43Aromatic Rings: 1Heavy Atoms: 16QED Weighted: 0.45Np Likeness Score: -1.34
References 1. Nowak RP, Tumber A, Hendrix E, Ansari MSZ, Sabatino M, Antonini L, Andrijes R, Salah E, Mautone N, Pellegrini FR, Simelis K, Kawamura A, Johansson C, Passeri D, Pellicciari R, Ciogli A, Del Bufalo D, Ragno R, Coleman ML, Trisciuoglio D, Mai A, Oppermann U, Schofield CJ, Rotili D.. (2021) First-in-Class Inhibitors of the Ribosomal Oxygenase MINA53., 64 (23.0): [PMID:34843649 ] [10.1021/acs.jmedchem.1c00605 ]
