ID: ALA5266900

Max Phase: Preclinical

Molecular Formula: C51H90O15

Molecular Weight: 943.27

Representations

Canonical SMILES:  CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCCCC

Standard InChI:  InChI=1S/C51H90O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(53)61-36-39(64-43(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-62-50-49(60)47(58)45(56)41(66-50)38-63-51-48(59)46(57)44(55)40(35-52)65-51/h5,7,11,13,17,19,39-41,44-52,55-60H,3-4,6,8-10,12,14-16,18,20-38H2,1-2H3/b7-5-,13-11-,19-17-/t39-,40-,41-,44+,45+,46+,47+,48-,49-,50-,51+/m1/s1

Standard InChI Key:  KBUXWNKBBLBNJM-FZYVVHAHSA-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: 943.27

Molecular Weight (Monoisotopic): 942.6280

AlogP: 6.93

#Rotatable Bonds: 39

Polar Surface Area: 231.13

Molecular Species: NEUTRAL

HBA: 15

HBD: 7

#RO5 Violations: 4

HBA (Lipinski): 15

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 4

CX Acidic pKa: 11.91

CX Basic pKa:

CX LogP: 9.15

CX LogD: 9.15

Aromatic Rings: 0

Heavy Atoms: 66

QED Weighted: 0.02

Np Likeness Score: 1.13

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