ID: ALA2440381

Max Phase: Preclinical

Molecular Formula: C22H27ClO5

Molecular Weight: 406.91

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)c1ccc(Cc2cc([C@@H]3O[C@H]([C@H](O)CO)[C@H](O)[C@H]3O)ccc2Cl)cc1

Standard InChI:  InChI=1S/C22H27ClO5/c1-12(2)14-5-3-13(4-6-14)9-16-10-15(7-8-17(16)23)21-19(26)20(27)22(28-21)18(25)11-24/h3-8,10,12,18-22,24-27H,9,11H2,1-2H3/t18-,19-,20-,21+,22-/m1/s1

Standard InChI Key:  LGIZLBAUACBLCS-CSEOROSGSA-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: 406.91

Molecular Weight (Monoisotopic): 406.1547

AlogP: 2.57

#Rotatable Bonds: 6

Polar Surface Area: 90.15

Molecular Species: NEUTRAL

HBA: 5

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: 3.16

CX LogD: 3.16

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.59

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