NA

ID: ALA4482943

PubChem CID: 155539817

Max Phase: Preclinical

Molecular Formula: C35H48O13

Molecular Weight: 676.76

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H](COC(C)=O)OC(=O)CCOc3ccccc3C(=O)OCC(C)(C)[C@]1(O)O2

Standard InChI:  InChI=1S/C35H48O13/c1-6-7-8-9-10-15-29(37)47-32-24(19-31(39)42-5)18-25-20-26(21-44-23(2)36)46-30(38)16-17-43-28-14-12-11-13-27(28)33(40)45-22-34(3,4)35(32,41)48-25/h11-14,19,25-26,32,41H,6-10,15-18,20-22H2,1-5H3/b24-19+/t25-,26+,32-,35+/m0/s1

Standard InChI Key:  SBTBXNBUEMUEOL-WDQHVUSXSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4482943

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 676.76

Molecular Weight (Monoisotopic): 676.3095

AlogP: 4.37

#Rotatable Bonds: 10

Polar Surface Area: 170.19

Molecular Species: NEUTRAL

HBA: 13

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.63

CX Basic pKa: ┄

CX LogP: 5.13

CX LogD: 5.13

Aromatic Rings: 1

Heavy Atoms: 48

QED Weighted: 0.16

Np Likeness Score: 1.29

References

1. Staveness D, Abdelnabi R, Near KE, Nakagawa Y, Neyts J, Delang L, Leyssen P, Wender PA..  (2016)  Inhibition of Chikungunya Virus-Induced Cell Death by Salicylate-Derived Bryostatin Analogues Provides Additional Evidence for a PKC-Independent Pathway.,  79  (4): [PMID:26900711] [10.1021/acs.jnatprod.5b01017]

Source

Source(1):

• Scientific Literature