ID: ALA561166

Max Phase: Preclinical

Molecular Formula: C17H22O7

Molecular Weight: 338.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(/C=C/C(=O)C[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1OC

Standard InChI:  InChI=1S/C17H22O7/c1-22-13-6-4-10(7-14(13)23-2)3-5-11(18)8-15-17(21)16(20)12(19)9-24-15/h3-7,12,15-17,19-21H,8-9H2,1-2H3/b5-3+/t12-,15+,16+,17+/m1/s1

Standard InChI Key:  QJFIZZLOWVBGJH-TVWIMWAGSA-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: 338.36

Molecular Weight (Monoisotopic): 338.1366

AlogP: 0.16

#Rotatable Bonds: 6

Polar Surface Area: 105.45

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.69

CX Basic pKa:

CX LogP: 0.21

CX LogD: 0.21

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.63

Np Likeness Score: 1.34

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