17-bromooscillatoxin B2

ID: ALA5285959

Max Phase: Preclinical

Molecular Formula: C32H45BrO10

Molecular Weight: 669.61

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@@](C)(O)CC3(C)C)[C@@H]1C)c1cc(O)ccc1Br

Standard InChI:  InChI=1S/C32H45BrO10/c1-17(8-11-23(39-7)21-12-20(35)9-10-22(21)33)29-18(2)25-15-32(43-29)30(4,5)16-31(6,38)26(42-32)14-28(37)40-24(19(3)34)13-27(36)41-25/h9-10,12,14,17-19,23-25,29,34-35,38H,8,11,13,15-16H2,1-7H3/b26-14-/t17-,18-,19+,23-,24+,25-,29+,31-,32+/m0/s1

Standard InChI Key:  YDMZOYPZIGUJJL-KASRWXAJSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5285959

   ---

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: 669.61

Molecular Weight (Monoisotopic): 668.2196

AlogP: 5.07

#Rotatable Bonds: 7

Polar Surface Area: 140.98

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.92

CX Basic pKa: ┄

CX LogP: 5.28

CX LogD: 5.27

Aromatic Rings: 1

Heavy Atoms: 43

QED Weighted: 0.34

Np Likeness Score: 1.76

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