ID: ALA4743055

Max Phase: Preclinical

Molecular Formula: C22H22ClFO5S

Molecular Weight: 452.93

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@]1(F)[C@H](O)[C@@H](O)[C@H](c2cc(Cc3cc4ccccc4s3)c(Cl)cc2O)O[C@@H]1CO

Standard InChI:  InChI=1S/C22H22ClFO5S/c1-22(24)18(10-25)29-20(19(27)21(22)28)14-8-12(15(23)9-16(14)26)7-13-6-11-4-2-3-5-17(11)30-13/h2-6,8-9,18-21,25-28H,7,10H2,1H3/t18-,19+,20+,21-,22-/m1/s1

Standard InChI Key:  FWCUAIKEJANOBE-CDJZJNNCSA-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: 452.93

Molecular Weight (Monoisotopic): 452.0861

AlogP: 3.73

#Rotatable Bonds: 4

Polar Surface Area: 90.15

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.45

CX Basic pKa:

CX LogP: 3.79

CX LogD: 3.75

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.48

Np Likeness Score: 0.32

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