ID: ALA559775

Max Phase: Preclinical

Molecular Formula: C16H19ClO6

Molecular Weight: 342.78

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(/C=C/c1ccc(Cl)cc1)C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

Standard InChI:  InChI=1S/C16H19ClO6/c17-10-4-1-9(2-5-10)3-6-11(19)7-12-14(20)16(22)15(21)13(8-18)23-12/h1-6,12-16,18,20-22H,7-8H2/b6-3+/t12-,13+,14-,15+,16+/m0/s1

Standard InChI Key:  ROGJKLXFRUDIER-UDKWCLLRSA-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: 342.78

Molecular Weight (Monoisotopic): 342.0870

AlogP: 0.15

#Rotatable Bonds: 5

Polar Surface Area: 107.22

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.60

CX Basic pKa:

CX LogP: 0.50

CX LogD: 0.50

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.57

Np Likeness Score: 1.00

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