ID: ALA2440368

Max Phase: Preclinical

Molecular Formula: C22H27ClO7

Molecular Weight: 438.90

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOc1ccc(Cc2cc([C@@H]3O[C@H]([C@H](O)CO)[C@H](O)[C@H]3O)c(OC)cc2Cl)cc1

Standard InChI:  InChI=1S/C22H27ClO7/c1-3-29-14-6-4-12(5-7-14)8-13-9-15(18(28-2)10-16(13)23)21-19(26)20(27)22(30-21)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:  HRZSKNKQKNTTHI-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: 438.90

Molecular Weight (Monoisotopic): 438.1445

AlogP: 1.85

#Rotatable Bonds: 8

Polar Surface Area: 108.61

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.62

CX Basic pKa:

CX LogP: 1.95

CX LogD: 1.95

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.50

Np Likeness Score: 0.71

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