ID: ALA2440380

Max Phase: Preclinical

Molecular Formula: C21H25ClO6

Molecular Weight: 408.88

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOc1ccc(Cc2cc([C@@H]3O[C@H]([C@H](O)CO)[C@H](O)[C@H]3O)ccc2Cl)cc1

Standard InChI:  InChI=1S/C21H25ClO6/c1-2-27-15-6-3-12(4-7-15)9-14-10-13(5-8-16(14)22)20-18(25)19(26)21(28-20)17(24)11-23/h3-8,10,17-21,23-26H,2,9,11H2,1H3/t17-,18-,19-,20+,21-/m1/s1

Standard InChI Key:  RRYZEJFQBYDTNH-SSSFQFABSA-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: 408.88

Molecular Weight (Monoisotopic): 408.1340

AlogP: 1.84

#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: 2.11

CX LogD: 2.11

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.56

Np Likeness Score: 0.70

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