Biselyngbyaside E

ID: ALA5280640

Max Phase: Preclinical

Molecular Formula: C34H52O11

Molecular Weight: 636.78

Names and Identifiers

Canonical SMILES:  C=C1[C@@H](OC)C/C=C/[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]2O)CC(=O)O[C@@H](/C=C(/C)C/C=C/C)C/C=C/C=C/C[C@H](C)[C@@H]1OO

Standard InChI:  InChI=1S/C34H52O11/c1-7-8-14-22(2)19-25-16-12-10-9-11-15-23(3)32(45-39)24(4)27(40-5)18-13-17-26(20-29(36)42-25)43-34-31(38)33(41-6)30(37)28(21-35)44-34/h7-13,17,19,23,25-28,30-35,37-39H,4,14-16,18,20-21H2,1-3,5-6H3/b8-7+,11-9+,12-10+,17-13+,22-19-/t23-,25+,26+,27-,28+,30+,31+,32-,33-,34+/m0/s1

Standard InChI Key:  FNRWIRHWUOZXPS-JWGGXYRKSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5280640

   ---

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

Calculated Properties

Molecular Weight: 636.78

Molecular Weight (Monoisotopic): 636.3510

AlogP: 3.96

#Rotatable Bonds: 9

Polar Surface Area: 153.37

Molecular Species: NEUTRAL

HBA: 11

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.61

CX Basic pKa: ┄

CX LogP: 3.97

CX LogD: 3.97

Aromatic Rings: ┄

Heavy Atoms: 45

QED Weighted: 0.13

Np Likeness Score: 2.54

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