ID: ALA4799516

Max Phase: Preclinical

Molecular Formula: C22H22F2O6S

Molecular Weight: 452.48

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(O)c([C@@H]2O[C@H](CO)C(F)(F)[C@H](O)[C@H]2O)cc1Cc1cc2ccccc2s1

Standard InChI:  InChI=1S/C22H22F2O6S/c1-29-16-9-15(26)14(20-19(27)21(28)22(23,24)18(10-25)30-20)8-12(16)7-13-6-11-4-2-3-5-17(11)31-13/h2-6,8-9,18-21,25-28H,7,10H2,1H3/t18-,19+,20+,21-/m1/s1

Standard InChI Key:  GOCCTPLZCAJZLV-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: 452.48

Molecular Weight (Monoisotopic): 452.1105

AlogP: 3.00

#Rotatable Bonds: 5

Polar Surface Area: 99.38

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.15

CX Basic pKa:

CX LogP: 3.19

CX LogD: 3.18

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.48

Np Likeness Score: 0.60

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