ID: ALA2440374

Max Phase: Preclinical

Molecular Formula: C23H29ClO5

Molecular Weight: 420.93

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)c1ccc(Cc2cc([C@@H]3O[C@H]([C@H](O)CO)[C@H](O)[C@H]3O)ccc2Cl)cc1

Standard InChI:  InChI=1S/C23H29ClO5/c1-23(2,3)16-7-4-13(5-8-16)10-15-11-14(6-9-17(15)24)21-19(27)20(28)22(29-21)18(26)12-25/h4-9,11,18-22,25-28H,10,12H2,1-3H3/t18-,19-,20-,21+,22-/m1/s1

Standard InChI Key:  YWRADPUGRXUVRV-CSEOROSGSA-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: 420.93

Molecular Weight (Monoisotopic): 420.1704

AlogP: 2.74

#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: 3.46

CX LogD: 3.46

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.60

Np Likeness Score: 0.67

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