ID: ALA5284325

Max Phase: Preclinical

Molecular Formula: C71H114O25

Molecular Weight: 1367.67

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]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](OC(=O)C(C)C)[C@H](O[C@@H]3[C@@H](O)[C@H]4OC(=O)CCCCCCCCC[C@@H](CCCCC)O[C@@H]5O[C@H](C)[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/C71H114O25/c1-10-12-14-15-16-17-20-23-30-36-48(72)89-58-43(7)85-69(62(56(58)80)91-50(74)39-38-46-32-27-25-28-33-46)94-60-45(9)87-71(65(92-66(82)40(3)4)64(60)96-67-55(79)53(77)51(75)41(5)83-67)93-59-44(8)86-70-63(57(59)81)90-49(73)37-31-24-21-18-19-22-29-35-47(34-26-13-11-2)88-68-61(95-70)54(78)52(76)42(6)84-68/h25,27-28,32-33,38-45,47,51-65,67-71,75-81H,10-24,26,29-31,34-37H2,1-9H3/b39-38+/t41-,42+,43-,44-,45-,47+,51-,52+,53+,54-,55+,56+,57+,58-,59-,60-,61+,62+,63+,64+,65+,67-,68-,69-,70-,71-/m0/s1

Standard InChI Key:  FBQCDMORWHZZPS-UGUPINMGSA-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: 1367.67

Molecular Weight (Monoisotopic): 1366.7649

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