Antimycin A10a

ID: ALA5283742

Max Phase: Preclinical

Molecular Formula: C31H46N2O9

Molecular Weight: 590.71

Names and Identifiers

Canonical SMILES:  CCCCCCCC[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)CC

Standard InChI:  InChI=1S/C31H46N2O9/c1-6-8-9-10-11-12-14-23-28(42-25(35)17-19(3)7-2)21(5)41-31(39)26(20(4)40-30(23)38)33-29(37)22-15-13-16-24(27(22)36)32-18-34/h13,15-16,18-21,23,26,28,36H,6-12,14,17H2,1-5H3,(H,32,34)(H,33,37)/t19?,20-,21+,23-,26+,28+/m1/s1

Standard InChI Key:  CDFNJMJLDGPTSM-YHNROVSYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5283742

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 590.71

Molecular Weight (Monoisotopic): 590.3203

AlogP: 4.65

#Rotatable Bonds: 15

Polar Surface Area: 157.33

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.51

CX Basic pKa: ┄

CX LogP: 6.28

CX LogD: 6.04

Aromatic Rings: 1

Heavy Atoms: 42

QED Weighted: 0.09

Np Likeness Score: 0.95

References

1. Yi M, Lin S, Zhang B, Jin H, Ding L..  (2020)  Antiviral potential of natural products from marine microbes.,  207  [PMID:32937282] [10.1016/j.ejmech.2020.112790]

Source

Source(1):

• Scientific Literature