ID: ALA2440370

Max Phase: Preclinical

Molecular Formula: C22H27ClO6

Molecular Weight: 422.91

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCc1ccc(Cc2cc([C@@H]3O[C@H]([C@H](O)CO)[C@H](O)[C@H]3O)c(OC)cc2Cl)cc1

Standard InChI:  InChI=1S/C22H27ClO6/c1-3-12-4-6-13(7-5-12)8-14-9-15(18(28-2)10-16(14)23)21-19(26)20(27)22(29-21)17(25)11-24/h4-7,9-10,17,19-22,24-27H,3,8,11H2,1-2H3/t17-,19-,20-,21+,22-/m1/s1

Standard InChI Key:  WSHPJZLDFKGFRJ-OHLDOZIISA-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: 422.91

Molecular Weight (Monoisotopic): 422.1496

AlogP: 2.02

#Rotatable Bonds: 7

Polar Surface Area: 99.38

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.62

CX Basic pKa:

CX LogP: 2.71

CX LogD: 2.71

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.54

Np Likeness Score: 0.86

References

1. Lin TS, Liw YW, Song JS, Hsieh TC, Yeh HW, Hsu LC, Lin CJ, Wu SH, Liang PH..  (2013)  Synthesis and biological evaluation of novel C-aryl d-glucofuranosides as sodium-dependent glucose co-transporter 2 inhibitors.,  21  (21): [PMID:24071445] [10.1016/j.bmc.2013.08.067]

Source

Source(1):

• Scientific Literature