ID: ALA560567

Max Phase: Preclinical

Molecular Formula: C23H32O10

Molecular Weight: 468.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)C(C(=O)OCC)C(CC(=O)C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1

Standard InChI:  InChI=1S/C23H32O10/c1-3-31-22(29)18(23(30)32-4-2)15(13-8-6-5-7-9-13)10-14(25)11-16-19(26)21(28)20(27)17(12-24)33-16/h5-9,15-21,24,26-28H,3-4,10-12H2,1-2H3/t15?,16-,17+,19-,20+,21+/m0/s1

Standard InChI Key:  RDWCZGNDHGWJRW-DXVIRTPJSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 468.50

Molecular Weight (Monoisotopic): 468.1995

AlogP: -0.30

#Rotatable Bonds: 11

Polar Surface Area: 159.82

Molecular Species: NEUTRAL

HBA: 10

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.60

CX Basic pKa:

CX LogP: -0.03

CX LogD: -0.03

Aromatic Rings: 1

Heavy Atoms: 33

QED Weighted: 0.25

Np Likeness Score: 0.65

References

1. Bisht SS, Fatima S, Tamrakar AK, Rahuja N, Jaiswal N, Srivastava AK, Tripathi RP..  (2009)  Synthetic studies in butenonyl C-glycosides: Preparation of polyfunctional alkanonyl glycosides and their enzyme inhibitory activity.,  19  (10): [PMID:19362832] [10.1016/j.bmcl.2009.03.136]

Source

Source(1):

• Scientific Literature