17-bromo-4,26-epoxyoscillatoxin B2

ID: ALA5267707

Max Phase: Preclinical

Molecular Formula: C32H43BrO10

Molecular Weight: 667.59

Names and Identifiers

Canonical SMILES:  CO[C@@H](CC[C@H](C)[C@H]1O[C@@]23C[C@H](OC(=O)C[C@H]([C@@H](C)O)OC(=O)/C=C(\O2)[C@]2(CO2)CC3(C)C)[C@@H]1C)c1cc(O)ccc1Br

Standard InChI:  InChI=1S/C32H43BrO10/c1-17(7-10-23(38-6)21-11-20(35)8-9-22(21)33)29-18(2)25-14-32(43-29)30(4,5)15-31(16-39-31)26(42-32)13-28(37)40-24(19(3)34)12-27(36)41-25/h8-9,11,13,17-19,23-25,29,34-35H,7,10,12,14-16H2,1-6H3/b26-13-/t17-,18-,19+,23-,24+,25-,29+,31+,32+/m0/s1

Standard InChI Key:  RQKZPFQUSWEPOP-NFFNUYLUSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5267707

   ---

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: 667.59

Molecular Weight (Monoisotopic): 666.2040

AlogP: 5.09

#Rotatable Bonds: 7

Polar Surface Area: 133.28

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.92

CX Basic pKa: ┄

CX LogP: 5.40

CX LogD: 5.39

Aromatic Rings: 1

Heavy Atoms: 43

QED Weighted: 0.30

Np Likeness Score: 1.73

References

1. Xu J, Zhang T, Yao J, Lu J, Liu Z, Ding L..  (2020)  Recent advances in chemistry and bioactivity of marine cyanobacteria Moorea species.,  201  [PMID:32652435] [10.1016/j.ejmech.2020.112473]

Source

Source(1):

• Scientific Literature