ID: ALA2440366

Max Phase: Preclinical

Molecular Formula: C23H30O5

Molecular Weight: 386.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc([C@@H]2O[C@H]([C@H](O)CO)[C@H](O)[C@H]2O)cc1Cc1ccc(C(C)C)cc1

Standard InChI:  InChI=1S/C23H30O5/c1-13(2)16-8-5-15(6-9-16)10-18-11-17(7-4-14(18)3)22-20(26)21(27)23(28-22)19(25)12-24/h4-9,11,13,19-27H,10,12H2,1-3H3/t19-,20-,21-,22+,23-/m1/s1

Standard InChI Key:  OICSLPNJYHCWIL-FWKCKQQBSA-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: 386.49

Molecular Weight (Monoisotopic): 386.2093

AlogP: 2.22

#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: 12.64

CX Basic pKa:

CX LogP: 3.07

CX LogD: 3.07

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.61

Np Likeness Score: 1.04

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