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Paramagnetoquinone B ID: ALA4240005
Chembl Id: CHEMBL4240005
PubChem CID: 132576260
Max Phase: Preclinical
Molecular Formula: C22H12O9
Molecular Weight: 420.33
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: COc1cc2c(=O)c3cc4c(=O)c(OC)cc(=O)c4c(O)c3c(=O)c2c2c1C(=O)OC2
Standard InChI: InChI=1S/C22H12O9/c1-29-12-4-9-14(10-6-31-22(28)16(10)12)20(26)17-8(18(9)24)3-7-15(21(17)27)11(23)5-13(30-2)19(7)25/h3-5,27H,6H2,1-2H3
Standard InChI Key: UDULZYKMOSINQA-UHFFFAOYSA-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: 420.33Molecular Weight (Monoisotopic): 420.0481AlogP: 0.86#Rotatable Bonds: 2Polar Surface Area: 133.27Molecular Species: ACIDHBA: 9HBD: 1#RO5 Violations: 0HBA (Lipinski): 9HBD (Lipinski): 1#RO5 Violations (Lipinski): 0CX Acidic pKa: 2.66CX Basic pKa: 4.94CX LogP: 2.32CX LogD: 0.80Aromatic Rings: 4Heavy Atoms: 31QED Weighted: 0.37Np Likeness Score: 1.12
References 1. Iorio M, Cruz J, Simone M, Bernasconi A, Brunati C, Sosio M, Donadio S, Maffioli SI.. (2017) Antibacterial Paramagnetic Quinones from Actinoallomurus., 80 (4): [PMID:28218529 ] [10.1021/acs.jnatprod.6b00654 ]
