ID: ALA5269536

Max Phase: Preclinical

Molecular Formula: C46H76O22

Molecular Weight: 981.09

Representations

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]4O)[C@H]3OC(C)=O)[C@H]2OC(C)=O)[C@H]1O

Standard InChI:  InChI=1S/C46H76O22/c1-11-13-15-16-17-19-21-56-43-34(55)38(35(23(4)58-43)65-30(51)20-18-14-12-2)66-45-42(64-29(10)50)40(37(25(6)59-45)62-27(8)48)68-46-41(63-28(9)49)39(36(24(5)60-46)61-26(7)47)67-44-33(54)32(53)31(52)22(3)57-44/h22-25,31-46,52-55H,11-21H2,1-10H3/t22-,23-,24-,25-,31-,32+,33+,34+,35-,36-,37-,38-,39+,40+,41+,42+,43+,44-,45-,46-/m0/s1

Standard InChI Key:  KCTRCWGYKZBLHB-OLWDVDKCSA-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: 981.09

Molecular Weight (Monoisotopic): 980.4828

AlogP: 2.16

#Rotatable Bonds: 23

Polar Surface Area: 286.26

Molecular Species: NEUTRAL

HBA: 22

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 22

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.98

CX Basic pKa:

CX LogP: 3.93

CX LogD: 3.93

Aromatic Rings: 0

Heavy Atoms: 68

QED Weighted: 0.06

Np Likeness Score: 1.00

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