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Formosusin B ID: ALA3127728
Chembl Id: CHEMBL3127728
PubChem CID: 76318301
Max Phase: Preclinical
Molecular Formula: C17H25NO3
Molecular Weight: 291.39
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CCCCC(=O)/C=C(C)/C=C/CCC(=O)N1CCCC1=O
Standard InChI: InChI=1S/C17H25NO3/c1-3-4-9-15(19)13-14(2)8-5-6-10-16(20)18-12-7-11-17(18)21/h5,8,13H,3-4,6-7,9-12H2,1-2H3/b8-5+,14-13+
Standard InChI Key: SHWIXYZQCHEFEH-SEYMNPNRSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: 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: 291.39Molecular Weight (Monoisotopic): 291.1834AlogP: 3.18#Rotatable Bonds: 8Polar Surface Area: 54.45Molecular Species: NEUTRALHBA: 3HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 4HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: 2.81CX LogD: 2.81Aromatic Rings: ┄Heavy Atoms: 21QED Weighted: 0.51Np Likeness Score: 0.61
References 1. Mizushina Y, Suzuki-Fukudome H, Takeuchi T, Takemoto K, Kuriyama I, Yoshida H, Kamisuki S, Sugawara F.. (2014) Formosusin A, a novel specific inhibitor of mammalian DNA polymerase β from the fungus Paecilomyces formosus., 22 (3): [PMID:24411199 ] [10.1016/j.bmc.2013.12.038 ]
