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ID: ALA4741242
Max Phase: Preclinical
Molecular Formula: C19H13BrN2O6S
Molecular Weight: 477.29
Molecule Type: Unknown
Associated Items:
Representations Canonical SMILES: O=C(Nc1ccc(S(=O)(=O)Oc2cccc([N+](=O)[O-])c2)cc1)c1cccc(Br)c1
Standard InChI: InChI=1S/C19H13BrN2O6S/c20-14-4-1-3-13(11-14)19(23)21-15-7-9-18(10-8-15)29(26,27)28-17-6-2-5-16(12-17)22(24)25/h1-12H,(H,21,23)
Standard InChI Key: XJFXWHMPYOWHQO-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: 477.29Molecular Weight (Monoisotopic): 475.9678AlogP: 4.38#Rotatable Bonds: 6Polar Surface Area: 115.61Molecular Species: NEUTRALHBA: 6HBD: 1#RO5 Violations: 0HBA (Lipinski): 8HBD (Lipinski): 1#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: CX LogP: 4.99CX LogD: 4.99Aromatic Rings: 3Heavy Atoms: 29QED Weighted: 0.32Np Likeness Score: -1.69
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 ]
