ID: ALA2440377

Max Phase: Preclinical

Molecular Formula: C25H25ClO6

Molecular Weight: 456.92

Molecule Type: Small molecule

Representations

Canonical SMILES:  OC[C@@H](O)[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(Oc4ccccc4)cc3)c2)[C@H](O)[C@H]1O

Standard InChI:  InChI=1S/C25H25ClO6/c26-20-11-8-16(24-22(29)23(30)25(32-24)21(28)14-27)13-17(20)12-15-6-9-19(10-7-15)31-18-4-2-1-3-5-18/h1-11,13,21-25,27-30H,12,14H2/t21-,22-,23-,24+,25-/m1/s1

Standard InChI Key:  OJVXGYNLXQGFNL-UUFXTFJOSA-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: 456.92

Molecular Weight (Monoisotopic): 456.1340

AlogP: 3.24

#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: 12.63

CX Basic pKa:

CX LogP: 3.41

CX LogD: 3.41

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.44

Np Likeness Score: 0.68

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