Mezzettiaside 6

ID: ALA5289837

Chembl Id: CHEMBL5289837

Max Phase: Preclinical

Molecular Formula: C48H78O23

Molecular Weight: 1023.13

Names and Identifiers

Canonical SMILES:  CCCCCCCCO[C@@H]1O[C@@H](C)[C@H](OC(=O)CCCCC)[C@@H](O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](OC(C)=O)[C@@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4OC(C)=O)[C@H]3OC(C)=O)[C@H]2OC(C)=O)[C@H]1O

Standard InChI:  InChI=1S/C48H78O23/c1-12-14-16-17-18-20-22-58-45-35(57)39(36(24(4)60-45)68-32(54)21-19-15-13-2)69-47-43(66-30(10)52)42(38(25(5)61-47)64-28(8)50)71-48-44(67-31(11)53)41(37(26(6)62-48)63-27(7)49)70-46-40(65-29(9)51)34(56)33(55)23(3)59-46/h23-26,33-48,55-57H,12-22H2,1-11H3/t23-,24-,25-,26-,33-,34+,35+,36-,37-,38-,39-,40+,41+,42+,43+,44+,45+,46-,47-,48-/m0/s1

Standard InChI Key:  IOZDPMUCIIZTGL-IEOAANPOSA-N

Alternative Forms

1. Parent:

   

   ALA5289837

   ---

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: 1023.13

Molecular Weight (Monoisotopic): 1022.4934

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Govindarajan M..  (2018)  Amphiphilic glycoconjugates as potential anti-cancer chemotherapeutics.,  143  [PMID:29126728] [10.1016/j.ejmech.2017.10.015]

Source

Source(1):

• Scientific Literature