Biselyngbyaside D

ID: ALA5268892

Max Phase: Preclinical

Molecular Formula: C34H52O11

Molecular Weight: 636.78

Names and Identifiers

Canonical SMILES:  C/C=C/C/C(C)=C\[C@H]1C[C@H]2C=C[C@H](C[C@H](C)/C=C(\C)[C@@H](OC)C/C=C/[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]3O)CC(=O)O1)OO2

Standard InChI:  InChI=1S/C34H52O11/c1-7-8-10-21(2)16-27-18-26-14-13-25(44-45-26)17-22(3)15-23(4)28(39-5)12-9-11-24(19-30(36)41-27)42-34-32(38)33(40-6)31(37)29(20-35)43-34/h7-9,11,13-16,22,24-29,31-35,37-38H,10,12,17-20H2,1-6H3/b8-7+,11-9+,21-16-,23-15+/t22-,24-,25-,26-,27+,28+,29-,31-,32-,33+,34-/m1/s1

Standard InChI Key:  DOHISILMGRURNG-KIUKYKQOSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5268892

   ---

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: 3.63

#Rotatable Bonds: 8

Polar Surface Area: 142.37

Molecular Species: NEUTRAL

HBA: 11

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.28

CX Basic pKa: ┄

CX LogP: 3.79

CX LogD: 3.79

Aromatic Rings: ┄

Heavy Atoms: 45

QED Weighted: 0.20

Np Likeness Score: 2.41

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