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PENICILLIOL A ID: ALA457041
Max Phase: Preclinical
Molecular Formula: C16H20O5
Molecular Weight: 292.33
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: C/C=C/C(=O)C1=C(OC)OC(C)(/C=C/C=C/C(C)O)C1=O
Standard InChI: InChI=1S/C16H20O5/c1-5-8-12(18)13-14(19)16(3,21-15(13)20-4)10-7-6-9-11(2)17/h5-11,17H,1-4H3/b8-5+,9-6+,10-7+
Standard InChI Key: SDJFAZYNJXZUJT-DVJWZOGQSA-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
Properties Molecular Weight: 292.33Molecular Weight (Monoisotopic): 292.1311AlogP: 1.84#Rotatable Bonds: 6Polar Surface Area: 72.83Molecular Species: NEUTRALHBA: 5HBD: 1#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: CX LogP: 2.96CX LogD: 2.96Aromatic Rings: 0Heavy Atoms: 21QED Weighted: 0.46Np Likeness Score: 1.94
References 1. Kimura T, Takeuchi T, Kumamoto-Yonezawa Y, Ohashi E, Ohmori H, Masutani C, Hanaoka F, Sugawara F, Yoshida H, Mizushina Y.. (2009) Penicilliols A and B, novel inhibitors specific to mammalian Y-family DNA polymerases., 17 (5): [PMID:19223184 ] [10.1016/j.bmc.2009.01.064 ]
