ID: ALA4752364

Max Phase: Preclinical

Molecular Formula: C24H29FO7

Molecular Weight: 448.49

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(O)c([C@@H]2O[C@H](CO)[C@@](C)(F)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)CCCO2

Standard InChI:  InChI=1S/C24H29FO7/c1-24(25)20(12-26)32-22(21(28)23(24)29)16-10-15(19(30-2)11-17(16)27)9-13-5-6-18-14(8-13)4-3-7-31-18/h5-6,8,10-11,20-23,26-29H,3-4,7,9,12H2,1-2H3/t20-,21+,22+,23-,24-/m1/s1

Standard InChI Key:  SUDLIXRHTBWUAX-OYTPZHDJSA-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: 448.49

Molecular Weight (Monoisotopic): 448.1897

AlogP: 2.20

#Rotatable Bonds: 5

Polar Surface Area: 108.61

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.24

CX Basic pKa:

CX LogP: 2.34

CX LogD: 2.34

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.56

Np Likeness Score: 1.10

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