ID: ALA4753564

Max Phase: Preclinical

Molecular Formula: C22H24F2O8

Molecular Weight: 454.42

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(O)c([C@@H]2O[C@H](CO)C(F)(F)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)OCCO2

Standard InChI:  InChI=1S/C22H24F2O8/c1-29-16-9-14(26)13(20-19(27)21(28)22(23,24)18(10-25)32-20)8-12(16)6-11-2-3-15-17(7-11)31-5-4-30-15/h2-3,7-9,18-21,25-28H,4-6,10H2,1H3/t18-,19+,20+,21-/m1/s1

Standard InChI Key:  BRHAXCOPFBDPDS-IVAOSVALSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 454.42

Molecular Weight (Monoisotopic): 454.1439

AlogP: 1.55

#Rotatable Bonds: 5

Polar Surface Area: 117.84

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.23

CX Basic pKa:

CX LogP: 1.69

CX LogD: 1.68

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.54

Np Likeness Score: 1.01

References

1. Xu G,Du F,Kuo GH,Xu JZ,Liang Y,Demarest K,Gaul MD.  (2020)  5,5-Difluoro- and 5-Fluoro-5-methyl-hexose-based C-Glucosides as potent and orally bioavailable SGLT1 and SGLT2 dual inhibitors.,  30  (17): [PMID:32738984] [10.1016/j.bmcl.2020.127387]

Source

Source(1):

• Scientific Literature