ID: ALA2440378

Max Phase: Preclinical

Molecular Formula: C24H25ClO6

Molecular Weight: 444.91

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc2cc(Cc3cc([C@@H]4O[C@H]([C@H](O)CO)[C@H](O)[C@H]4O)ccc3Cl)ccc2c1

Standard InChI:  InChI=1S/C24H25ClO6/c1-30-18-6-4-14-8-13(2-3-15(14)11-18)9-17-10-16(5-7-19(17)25)23-21(28)22(29)24(31-23)20(27)12-26/h2-8,10-11,20-24,26-29H,9,12H2,1H3/t20-,21-,22-,23+,24-/m1/s1

Standard InChI Key:  XUYQOPLPMAPUTP-ZSXJVMONSA-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: 444.91

Molecular Weight (Monoisotopic): 444.1340

AlogP: 2.61

#Rotatable Bonds: 6

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: 2.74

CX LogD: 2.74

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.47

Np Likeness Score: 0.84

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