8-hydroxy-3,5-dimethoxy-1-((3,6,9,12,15,18,21,24,27-nonamethyloctacosa-2,5,8,11,14,17,20,23,26-nonaen-1-yl)oxy)-9H-xanthen-9-one

ID: ALA5280869

Chembl Id: CHEMBL5280869

Max Phase: Preclinical

Molecular Formula: C52H68O6

Molecular Weight: 789.11

Names and Identifiers

Canonical SMILES:  COc1cc(OC/C=C(\C)C/C=C(\C)C/C=C(\C)C/C=C(\C)C/C=C(\C)C/C=C(\C)C/C=C(\C)C/C=C(\C)CC=C(C)C)c2c(=O)c3c(O)ccc(OC)c3oc2c1

Standard InChI:  InChI=1S/C52H68O6/c1-35(2)13-14-36(3)15-16-37(4)17-18-38(5)19-20-39(6)21-22-40(7)23-24-41(8)25-26-42(9)27-28-43(10)31-32-57-47-33-44(55-11)34-48-50(47)51(54)49-45(53)29-30-46(56-12)52(49)58-48/h13,15,17,19,21,23,25,27,29-31,33-34,53H,14,16,18,20,22,24,26,28,32H2,1-12H3/b36-15+,37-17+,38-19+,39-21+,40-23+,41-25+,42-27+,43-31+

Standard InChI Key:  DKRYDVGEOWMNIJ-DUFSGUAPSA-N

Alternative Forms

1. Parent:

   

   ALA5280869

   ---

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: 789.11

Molecular Weight (Monoisotopic): 788.5016

AlogP: 14.71

#Rotatable Bonds: 21

Polar Surface Area: 78.13

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.86

CX Basic pKa:

CX LogP: 13.92

CX LogD: 13.90

Aromatic Rings: 3

Heavy Atoms: 58

QED Weighted: 0.09

Np Likeness Score: 0.90

References

1. Santos CMM, Freitas M, Fernandes E..  (2018)  A comprehensive review on xanthone derivatives as α-glucosidase inhibitors.,  157  [PMID:30282319] [10.1016/j.ejmech.2018.07.073]

Source

Source(1):

• Scientific Literature