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ID: ALA5090828
Max Phase: Preclinical
Molecular Formula: C12H18N4O6S
Molecular Weight: 346.37
Molecule Type: Unknown
Associated Items:
Representations Canonical SMILES: COCCOCn1c(S(C)(=O)=O)nc2c1c(=O)n(C)c(=O)n2C
Standard InChI: InChI=1S/C12H18N4O6S/c1-14-9-8(10(17)15(2)12(14)18)16(7-22-6-5-21-3)11(13-9)23(4,19)20/h5-7H2,1-4H3
Standard InChI Key: DXEGZURWZZHACR-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: 346.37Molecular Weight (Monoisotopic): 346.0947AlogP: -1.54#Rotatable Bonds: 6Polar Surface Area: 114.42Molecular Species: NEUTRALHBA: 10HBD: 0#RO5 Violations: 0HBA (Lipinski): 10HBD (Lipinski): 0#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: CX LogP: -1.00CX LogD: -1.00Aromatic Rings: 2Heavy Atoms: 23QED Weighted: 0.58Np Likeness Score: -1.41
References 1. Rübbelke M, Hamilton J, Binder F, Bauer M, King J, Nar H, Zeeb M.. (2021) Discovery and Structure-Based Optimization of Fragments Binding the Mixed Lineage Kinase Domain-like Protein Executioner Domain. , 64 (21.0): [PMID:34672548 ] [10.1021/acs.jmedchem.1c00686 ] 2. EUbOPEN. (2023) EUbOPEN Chemogenomics Library - IncuCyte, [10.6019/CHEMBL5303304 ] 3. EUbOPEN. (2023) Tm Shift (DSF) assay results for EUbOPEN Chemogenomics Library, [10.6019/CHEMBL5308504 ]
