Ieodoglucomide B

ID: ALA5279441

Max Phase: Preclinical

Molecular Formula: C29H51NO12

Molecular Weight: 605.72

Names and Identifiers

Canonical SMILES:  CC(C)[C@H](CCCCCCCCCCCCC(=O)NCC(=O)O)O[C@@H]1O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O)[C@H]1O

Standard InChI:  InChI=1S/C29H51NO12/c1-19(2)20(13-11-9-7-5-3-4-6-8-10-12-14-22(31)30-17-24(34)35)41-29-28(39)27(38)26(37)21(42-29)18-40-25(36)16-15-23(32)33/h19-21,26-29,37-39H,3-18H2,1-2H3,(H,30,31)(H,32,33)(H,34,35)/t20-,21+,26+,27-,28+,29+/m0/s1

Standard InChI Key:  SLXSQHNDDGLBJD-XDAYXFCTSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5279441

   ---

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 605.72

Molecular Weight (Monoisotopic): 605.3411

AlogP: 2.13

#Rotatable Bonds: 23

Polar Surface Area: 209.15

Molecular Species: ACID

HBA: 10

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.51

CX Basic pKa: ┄

CX LogP: 2.62

CX LogD: -3.83

Aromatic Rings: ┄

Heavy Atoms: 42

QED Weighted: 0.07

Np Likeness Score: 0.93

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