ID: ALA2440379

Max Phase: Preclinical

Molecular Formula: C20H21ClO7

Molecular Weight: 408.83

Molecule Type: Small molecule

Representations

Canonical SMILES:  OC[C@@H](O)[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc4c(c3)OCO4)c2)[C@H](O)[C@H]1O

Standard InChI:  InChI=1S/C20H21ClO7/c21-13-3-2-11(19-17(24)18(25)20(28-19)14(23)8-22)7-12(13)5-10-1-4-15-16(6-10)27-9-26-15/h1-4,6-7,14,17-20,22-25H,5,8-9H2/t14-,17-,18-,19+,20-/m1/s1

Standard InChI Key:  WZGATMGZVPQHSV-MRBRGOBGSA-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: 408.83

Molecular Weight (Monoisotopic): 408.0976

AlogP: 1.17

#Rotatable Bonds: 5

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: 12.63

CX Basic pKa:

CX LogP: 1.53

CX LogD: 1.53

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.59

Np Likeness Score: 1.03

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