NA

ID: ALA4576446

PubChem CID: 57327134

Max Phase: Preclinical

Molecular Formula: C44H68O14

Molecular Weight: 821.01

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  C=C1C[C@H]2C[C@@H]3O[C@H](C[C@@H](O)CC(=O)O[C@@H](CO)C[C@@H]4C/C(=C\C(=O)OC)[C@H](OC(=O)CCCCCCC)[C@@](O)(O4)C(C)(C)/C=C/[C@@H](C1)O2)C[C@H](OC(C)=O)C3(C)C

Standard InChI:  InChI=1S/C44H68O14/c1-9-10-11-12-13-14-38(48)57-41-29(20-39(49)52-8)19-34-23-35(26-45)56-40(50)22-30(47)21-33-25-36(53-28(3)46)43(6,7)37(55-33)24-32-18-27(2)17-31(54-32)15-16-42(4,5)44(41,51)58-34/h15-16,20,30-37,41,45,47,51H,2,9-14,17-19,21-26H2,1,3-8H3/b16-15+,29-20+/t30-,31+,32+,33-,34+,35-,36+,37+,41+,44-/m1/s1

Standard InChI Key:  FWRQOJKFXRKUMJ-ZFIHVUNPSA-N

Molfile:  

 
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M  END

Associated Targets(non-human)

Chikungunya virus (1339 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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: 821.01Molecular Weight (Monoisotopic): 820.4609AlogP: 5.48#Rotatable Bonds: 10
Polar Surface Area: 193.58Molecular Species: NEUTRALHBA: 14HBD: 3
#RO5 Violations: 3HBA (Lipinski): 14HBD (Lipinski): 3#RO5 Violations (Lipinski): 3
CX Acidic pKa: 10.64CX Basic pKa: CX LogP: 4.93CX LogD: 4.93
Aromatic Rings: Heavy Atoms: 58QED Weighted: 0.08Np Likeness Score: 2.07

References

1. Staveness D, Abdelnabi R, Schrier AJ, Loy BA, Verma VA, DeChristopher BA, Near KE, Neyts J, Delang L, Leyssen P, Wender PA..  (2016)  Simplified Bryostatin Analogues Protect Cells from Chikungunya Virus-Induced Cell Death.,  79  (4): [PMID:26900625] [10.1021/acs.jnatprod.5b01016]

Source