ID: ALA5267782

Max Phase: Preclinical

Molecular Formula: C55H92O22

Molecular Weight: 1105.32

Representations

Canonical SMILES:  C/C=C(\C)C(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]2[C@H]3OC(=O)CCCCCCCCC[C@H](CCCCC)O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](COC)[C@@H](OC(=O)C(C)C)[C@H](O)[C@H]4O[C@H](O[C@H]2C)[C@@H]3OC(=O)C(C)CC)O[C@@H]1C

Standard InChI:  InChI=1S/C55H92O22/c1-12-15-21-24-34-25-22-19-17-16-18-20-23-26-36(56)71-47-43(75-52-40(60)39(59)42(32(9)67-52)72-50(63)29(6)13-2)33(10)68-55(48(47)74-51(64)30(7)14-3)77-46-41(61)44(73-49(62)28(4)5)35(27-65-11)70-54(46)76-45-38(58)37(57)31(8)66-53(45)69-34/h13,28,30-35,37-48,52-55,57-61H,12,14-27H2,1-11H3/b29-13+/t30?,31-,32-,33+,34+,35-,37-,38+,39-,40-,41+,42-,43+,44-,45-,46-,47-,48-,52+,53+,54+,55+/m1/s1

Standard InChI Key:  HEBZUNWRCDUPQG-OEORHGHGSA-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: 1105.32

Molecular Weight (Monoisotopic): 1104.6080

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