ID: ALA2440375

Max Phase: Preclinical

Molecular Formula: C19H20ClFO5

Molecular Weight: 382.82

Molecule Type: Small molecule

Representations

Canonical SMILES:  OC[C@@H](O)[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(F)cc3)c2)[C@H](O)[C@H]1O

Standard InChI:  InChI=1S/C19H20ClFO5/c20-14-6-3-11(8-12(14)7-10-1-4-13(21)5-2-10)18-16(24)17(25)19(26-18)15(23)9-22/h1-6,8,15-19,22-25H,7,9H2/t15-,16-,17-,18+,19-/m1/s1

Standard InChI Key:  QDSZXOCDHGKUNN-IEWDOMPSSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 382.82

Molecular Weight (Monoisotopic): 382.0983

AlogP: 1.58

#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: 12.63

CX Basic pKa:

CX LogP: 2.05

CX LogD: 2.05

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.63

Np Likeness Score: 0.69

References

1. Lin TS, Liw YW, Song JS, Hsieh TC, Yeh HW, Hsu LC, Lin CJ, Wu SH, Liang PH..  (2013)  Synthesis and biological evaluation of novel C-aryl d-glucofuranosides as sodium-dependent glucose co-transporter 2 inhibitors.,  21  (21): [PMID:24071445] [10.1016/j.bmc.2013.08.067]

Source

Source(1):

• Scientific Literature