ID: ALA5277121

Max Phase: Preclinical

Molecular Formula: C55H98O36

Molecular Weight: 1335.35

Representations

Canonical SMILES:  CCCCCCCCCCCCCO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O

Standard InChI:  InChI=1S/C55H98O36/c1-2-3-4-5-6-7-8-9-10-11-12-13-78-51-43(76)47(90-54-42(75)37(70)46(25(18-60)85-54)88-52-39(72)34(67)29(62)22(15-57)82-52)31(64)26(86-51)19-80-50-41(74)36(69)45(24(17-59)84-50)89-55-44(77)48(91-53-40(73)35(68)30(63)23(16-58)83-53)32(65)27(87-55)20-79-49-38(71)33(66)28(61)21(14-56)81-49/h21-77H,2-20H2,1H3/t21-,22-,23-,24-,25-,26-,27-,28-,29+,30-,31-,32-,33+,34+,35+,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47+,48+,49-,50-,51-,52+,53+,54+,55+/m1/s1

Standard InChI Key:  RZCLASHJLVIHFH-IDVZSBCSSA-N

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

Properties

Molecular Weight: 1335.35

Molecular Weight (Monoisotopic): 1334.5838

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