ID: ALA4789658

Max Phase: Preclinical

Molecular Formula: C22H24ClFO7

Molecular Weight: 454.88

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@]1(F)[C@H](O)[C@@H](O)[C@H](c2cc(Cc3ccc4c(c3)OCCO4)c(Cl)cc2O)O[C@@H]1CO

Standard InChI:  InChI=1S/C22H24ClFO7/c1-22(24)18(10-25)31-20(19(27)21(22)28)13-8-12(14(23)9-15(13)26)6-11-2-3-16-17(7-11)30-5-4-29-16/h2-3,7-9,18-21,25-28H,4-6,10H2,1H3/t18-,19+,20+,21-,22-/m1/s1

Standard InChI Key:  YYMWHFACSHHXJW-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: 454.88

Molecular Weight (Monoisotopic): 454.1195

AlogP: 2.29

#Rotatable Bonds: 4

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: 8.53

CX Basic pKa:

CX LogP: 2.29

CX LogD: 2.26

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.56

Np Likeness Score: 0.76

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