ID: ALA5271310

Max Phase: Preclinical

Molecular Formula: C66H106O22

Molecular Weight: 1251.55

Representations

Canonical SMILES:  CCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](OC(=O)/C=C/c2ccccc2)[C@H](O[C@@H]2[C@@H](O)[C@@H](OC(=O)[C@@H](C)CC)[C@H](O[C@@H]3[C@@H](O)[C@H]4OC(=O)CCCCCCCCC[C@@H](CCCCC)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]4O[C@H]3C)O[C@H]2C)O[C@H]1C

Standard InChI:  InChI=1S/C66H106O22/c1-8-11-13-14-15-16-19-22-29-35-47(68)82-55-41(5)77-63(59(52(55)73)84-49(70)38-37-44-31-26-24-27-32-44)86-57-43(7)79-65(61(54(57)75)85-62(76)40(4)10-3)87-56-42(6)78-64-60(53(56)74)83-48(69)36-30-23-20-17-18-21-28-34-45(33-25-12-9-2)80-66-58(88-64)51(72)50(71)46(39-67)81-66/h24,26-27,31-32,37-38,40-43,45-46,50-61,63-67,71-75H,8-23,25,28-30,33-36,39H2,1-7H3/b38-37+/t40-,41-,42-,43-,45+,46+,50+,51-,52+,53+,54+,55-,56-,57-,58+,59+,60+,61+,63-,64-,65-,66+/m0/s1

Standard InChI Key:  NHNVYAWYZRFGCK-NVEPEHSLSA-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: 1251.55

Molecular Weight (Monoisotopic): 1250.7176

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