Anhydroaplysiatoxin

ID: ALA5284062

Max Phase: Preclinical

Molecular Formula: C32H45BrO9

Molecular Weight: 653.61

Associated Items:

This compound is not in our inventory system

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)CC(=C(C)CC2(C)C)O3)[C@@H]1C)c1cc(O)ccc1Br

Standard InChI:  InChI=1S/C32H45BrO9/c1-17(8-11-24(38-7)22-12-21(35)9-10-23(22)33)30-19(3)27-16-32(42-30)31(5,6)15-18(2)25(41-32)13-28(36)39-26(20(4)34)14-29(37)40-27/h9-10,12,17,19-20,24,26-27,30,34-35H,8,11,13-16H2,1-7H3/t17-,19-,20+,24-,26+,27-,30+,32+/m0/s1

Standard InChI Key:  KTWLRTPKHUNMSO-NRTXKPHNSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA5284062

    ---

Associated Targets(non-human)

L1210 (27553 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Nitzschia amabilis (14 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: YesOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 653.61Molecular Weight (Monoisotopic): 652.2247AlogP: 6.10#Rotatable Bonds: 7
Polar Surface Area: 120.75Molecular Species: NEUTRALHBA: 9HBD: 2
#RO5 Violations: 2HBA (Lipinski): 9HBD (Lipinski): 2#RO5 Violations (Lipinski): 2
CX Acidic pKa: 8.92CX Basic pKa: CX LogP: 5.89CX LogD: 5.87
Aromatic Rings: 1Heavy Atoms: 42QED Weighted: 0.34Np Likeness Score: 1.53

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