Amphiepicoccin A

ID: ALA4647711

PubChem CID: 156020387

Max Phase: Preclinical

Molecular Formula: C18H14N2O5S2

Molecular Weight: 402.45

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C1C[C@H]2SS[C@@]34C[C@@H]1[C@@H]([C@H]2O)N3C(=O)c1cc2cc(O)ccc2n1C4=O

Standard InChI:  InChI=1S/C18H14N2O5S2/c21-8-1-2-10-7(3-8)4-11-16(24)20-14-9-6-18(20,17(25)19(10)11)27-26-13(15(14)23)5-12(9)22/h1-4,9,13-15,21,23H,5-6H2/t9-,13+,14-,15-,18+/m0/s1

Standard InChI Key:  UKMJCOXENYPZIK-KFWNZVQASA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA4647711

    ---

Associated Targets(non-human)

Human alphaherpesvirus 2 (4932 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 402.45Molecular Weight (Monoisotopic): 402.0344AlogP: 1.62#Rotatable Bonds:
Polar Surface Area: 99.84Molecular Species: NEUTRALHBA: 8HBD: 2
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 9.55CX Basic pKa: CX LogP: 0.95CX LogD: 0.95
Aromatic Rings: 2Heavy Atoms: 27QED Weighted: 0.65Np Likeness Score: 1.69

References

1. Wang Q, Zhang K, Wang W, Zhang G, Zhu T, Che Q, Gu Q, Li D..  (2020)  Amphiepicoccins A-J: Epipolythiodioxopiperazines from the Fish-Gill-Derived Fungus Epicoccum nigrum HDN17-88.,  83  (2): [PMID:31975590] [10.1021/acs.jnatprod.9b01242]

Source