ID: ALA4761992

Max Phase: Preclinical

Molecular Formula: C24H30O5

Molecular Weight: 398.50

Molecule Type: Unknown

Representations

Canonical SMILES:  CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2CCC3)cc1

Standard InChI:  InChI=1S/C24H30O5/c1-2-14-6-8-15(9-7-14)10-17-12-18(11-16-4-3-5-19(16)17)24-23(28)22(27)21(26)20(13-25)29-24/h6-9,11-12,20-28H,2-5,10,13H2,1H3/t20-,21-,22+,23-,24+/m1/s1

Standard InChI Key:  OVFHLFVDLPPVNL-SJSRKZJXSA-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: 398.50

Molecular Weight (Monoisotopic): 398.2093

AlogP: 1.84

#Rotatable Bonds: 5

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: 12.57

CX Basic pKa:

CX LogP: 3.27

CX LogD: 3.27

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.62

Np Likeness Score: 1.19

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