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Formosusin A ID: ALA3127730
Chembl Id: CHEMBL3127730
PubChem CID: 76332847
Max Phase: Preclinical
Molecular Formula: C17H25NO3
Molecular Weight: 291.39
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CCCC[C@@H](O)/C=C(C)/C=C/C=C\C(=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/h5-6,8,10,13,15,19H,3-4,7,9,11-12H2,1-2H3/b8-5+,10-6-,14-13+/t15-/m1/s1
Standard InChI Key: ZYPGADGCNXOUJP-FMHFZIMOSA-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: 2.75#Rotatable Bonds: 7Polar Surface Area: 57.61Molecular Species: NEUTRALHBA: 3HBD: 1#RO5 Violations: ┄HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: 2.40CX LogD: 2.40Aromatic Rings: ┄Heavy Atoms: 21QED Weighted: 0.58Np Likeness Score: 1.14
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 ]
