ID: ALA551380

Max Phase: Preclinical

Molecular Formula: C27H34O10

Molecular Weight: 518.56

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)c1ccc2ccccc2c1

Standard InChI:  InChI=1S/C27H34O10/c1-3-35-26(33)22(27(34)36-4-2)19(17-10-9-15-7-5-6-8-16(15)11-17)12-18(29)13-20-23(30)25(32)24(31)21(14-28)37-20/h5-11,19-25,28,30-32H,3-4,12-14H2,1-2H3/t19?,20-,21+,23-,24+,25+/m0/s1

Standard InChI Key:  OLTMNFSLVUGKED-LVXLBCKOSA-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: 518.56

Molecular Weight (Monoisotopic): 518.2152

AlogP: 0.86

#Rotatable Bonds: 11

Polar Surface Area: 159.82

Molecular Species: NEUTRAL

HBA: 10

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.60

CX Basic pKa:

CX LogP: 0.96

CX LogD: 0.96

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.25

Np Likeness Score: 0.61

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