17-bromo-30-methyloscillatoxin D

ID: ALA5270633

Max Phase: Preclinical

Molecular Formula: C31H41BrO8

Molecular Weight: 621.57

Names and Identifiers

Canonical SMILES:  CO[C@@H](CC[C@H](C)[C@@H]1CC=C[C@]2(O1)[C@H](C(=O)O[C@@H]1CC(=O)O[C@@H]1C)C(=O)[C@H](C)CC2(C)C)c1cc(O)ccc1Br

Standard InChI:  InChI=1S/C31H41BrO8/c1-17(9-12-24(37-6)21-14-20(33)10-11-22(21)32)23-8-7-13-31(40-23)27(28(35)18(2)16-30(31,4)5)29(36)39-25-15-26(34)38-19(25)3/h7,10-11,13-14,17-19,23-25,27,33H,8-9,12,15-16H2,1-6H3/t17-,18+,19+,23-,24-,25+,27-,31-/m0/s1

Standard InChI Key:  RBPKLGLYYMZQSP-QPFOVLACSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5270633

   ---

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: 621.57

Molecular Weight (Monoisotopic): 620.1985

AlogP: 5.84

#Rotatable Bonds: 8

Polar Surface Area: 108.36

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.92

CX Basic pKa: ┄

CX LogP: 6.45

CX LogD: 6.44

Aromatic Rings: 1

Heavy Atoms: 40

QED Weighted: 0.22

Np Likeness Score: 1.67

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