Amphiepicoccin F

ID: ALA4636917

PubChem CID: 156011776

Max Phase: Preclinical

Molecular Formula: C20H24N2O7S2

Molecular Weight: 468.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CO[C@H]1CC(=O)[C@@H]2C[C@@]3(SC)C(=O)N4[C@@H]5[C@@H](O)[C@H]6CC(=O)[C@@H]5C[C@@]4(S6)C(=O)N3[C@@H]2[C@H]1O

Standard InChI:  InChI=1S/C20H24N2O7S2/c1-29-11-3-9(23)7-5-19(30-2)17(27)22-14-8-6-20(22,18(28)21(19)13(7)15(11)25)31-12(16(14)26)4-10(8)24/h7-8,11-16,25-26H,3-6H2,1-2H3/t7-,8-,11-,12+,13-,14-,15-,16-,19+,20+/m0/s1

Standard InChI Key:  JGBGTRQOJHIYLP-YXKLBDOSSA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4636917

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 468.55

Molecular Weight (Monoisotopic): 468.1025

AlogP: -1.01

#Rotatable Bonds: 2

Polar Surface Area: 124.45

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.40

CX Basic pKa: ┄

CX LogP: -0.43

CX LogD: -0.43

Aromatic Rings: ┄

Heavy Atoms: 31

QED Weighted: 0.52

Np Likeness Score: 2.38

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

Source(1):

• Scientific Literature