ID: ALA2440376

Max Phase: Preclinical

Molecular Formula: C20H23ClO5S

Molecular Weight: 410.92

Molecule Type: Small molecule

Representations

Canonical SMILES:  CSc1ccc(Cc2cc([C@@H]3O[C@H]([C@H](O)CO)[C@H](O)[C@H]3O)ccc2Cl)cc1

Standard InChI:  InChI=1S/C20H23ClO5S/c1-27-14-5-2-11(3-6-14)8-13-9-12(4-7-15(13)21)19-17(24)18(25)20(26-19)16(23)10-22/h2-7,9,16-20,22-25H,8,10H2,1H3/t16-,17-,18-,19+,20-/m1/s1

Standard InChI Key:  FYTGNPXMFLAEEG-LTFPLMDUSA-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: 410.92

Molecular Weight (Monoisotopic): 410.0955

AlogP: 2.17

#Rotatable Bonds: 6

Polar Surface Area: 90.15

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.63

CX Basic pKa:

CX LogP: 2.54

CX LogD: 2.54

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.55

Np Likeness Score: 0.66

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