Pedein A

ID: ALA5273675

Max Phase: Preclinical

Molecular Formula: C43H53ClN8O13

Molecular Weight: 925.39

Names and Identifiers

Canonical SMILES:  CO[C@H]1C(=O)N[C@]2(O)CC(=O)N(C)CC(=O)N[C@H](Cc3c[nH]c4cc(Cl)ccc34)C(=O)NCC(=O)NC[C@H](O)CC(=O)N[C@H]([C@@H](O)[C@@H](O)C/C=C/C=C/c3ccccc3)[C@@H](O)C(=O)N[C@@H]12

Standard InChI:  InChI=1S/C43H53ClN8O13/c1-52-22-33(57)48-29(15-24-19-45-28-16-25(44)13-14-27(24)28)40(61)47-21-32(56)46-20-26(53)17-31(55)49-35(36(59)30(54)12-8-4-7-11-23-9-5-3-6-10-23)37(60)41(62)50-39-38(65-2)42(63)51-43(39,64)18-34(52)58/h3-11,13-14,16,19,26,29-30,35-39,45,53-54,59-60,64H,12,15,17-18,20-22H2,1-2H3,(H,46,56)(H,47,61)(H,48,57)(H,49,55)(H,50,62)(H,51,63)/b8-4+,11-7+/t26-,29-,30+,35-,36+,37-,38-,39+,43+/m1/s1

Standard InChI Key:  KOTACARTLSNDDK-KJWRZXGLSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5273675

   ---

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: 925.39

Molecular Weight (Monoisotopic): 924.3421

AlogP: -2.76

#Rotatable Bonds: 9

Polar Surface Area: 321.08

Molecular Species: BASE

HBA: 13

HBD: 12

#RO5 Violations: 3

HBA (Lipinski): 21

HBD (Lipinski): 12

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.02

CX Basic pKa: 22.93

CX LogP: -3.35

CX LogD: -3.35

Aromatic Rings: 3

Heavy Atoms: 65

QED Weighted: 0.10

Np Likeness Score: 0.95

References

1. El-Hossary EM, Cheng C, Hamed MM, Hamed MM, El-Sayed Hamed AN, Ohlsen K, Hentschel U, Abdelmohsen UR..  (2017)  Antifungal potential of marine natural products.,  126  [PMID:27936443] [10.1016/j.ejmech.2016.11.022]

Source

Source(1):

• Scientific Literature