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(+/-)-Berkeleyamide D ID: ALA4513827
Chembl Id: CHEMBL4513827
PubChem CID: 155539044
Max Phase: Preclinical
Molecular Formula: C18H21NO5
Molecular Weight: 331.37
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: CC(C)C[C@]1(O)NC(=O)[C@]2(OC(Cc3ccccc3)=CC2=O)[C@H]1O
Standard InChI: InChI=1S/C18H21NO5/c1-11(2)10-17(23)15(21)18(16(22)19-17)14(20)9-13(24-18)8-12-6-4-3-5-7-12/h3-7,9,11,15,21,23H,8,10H2,1-2H3,(H,19,22)/t15-,17+,18+/m0/s1
Standard InChI Key: KYPWBBBOBAOGSQ-CGTJXYLNSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: YesOral: 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
Calculated Properties Molecular Weight: 331.37Molecular Weight (Monoisotopic): 331.1420AlogP: 0.68#Rotatable Bonds: 4Polar Surface Area: 95.86Molecular Species: NEUTRALHBA: 5HBD: 3#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: 10.34CX Basic pKa: ┄CX LogP: 1.75CX LogD: 1.75Aromatic Rings: 1Heavy Atoms: 24QED Weighted: 0.71Np Likeness Score: 1.73
References 1. Kusakabe Y, Mizutani S, Kamo S, Yoshimoto T, Tomoshige S, Kawasaki T, Takasawa R, Tsubaki K, Kuramochi K.. (2019) Synthesis, antibacterial and cytotoxic evaluation of flavipucine and its derivatives., 29 (11): [PMID:30935798 ] [10.1016/j.bmcl.2019.03.034 ]