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ID: ALA4752357
Max Phase: Preclinical
Molecular Formula: C21H16N2O4S
Molecular Weight: 392.44
Molecule Type: Unknown
Associated Items:
Representations Canonical SMILES: Cc1cccc(C(=O)Nc2ccc(S(=O)(=O)Oc3cccc(C#N)c3)cc2)c1
Standard InChI: InChI=1S/C21H16N2O4S/c1-15-4-2-6-17(12-15)21(24)23-18-8-10-20(11-9-18)28(25,26)27-19-7-3-5-16(13-19)14-22/h2-13H,1H3,(H,23,24)
Standard InChI Key: ZDBXAGLBYMESDU-UHFFFAOYSA-N
Associated Targets(Human) Associated Targets(non-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: 392.44Molecular Weight (Monoisotopic): 392.0831AlogP: 3.89#Rotatable Bonds: 5Polar Surface Area: 96.26Molecular Species: NEUTRALHBA: 5HBD: 1#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: CX LogP: 4.65CX LogD: 4.65Aromatic Rings: 3Heavy Atoms: 28QED Weighted: 0.66Np Likeness Score: -1.76
References 1. Pillaiyar T,Funke M,Al-Hroub H,Weyler S,Ivanova S,Schlegel J,Abdelrahman A,Müller CE. (2020) Design, synthesis and biological evaluation of suramin-derived dual antagonists of the proinflammatory G protein-coupled receptors P2Y and GPR17., 186 [PMID:31727469 ] [10.1016/j.ejmech.2019.111789 ]
