ID: ALA2440369

Max Phase: Preclinical

Molecular Formula: C23H29ClO6

Molecular Weight: 436.93

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(Cl)c(Cc2ccc(C(C)C)cc2)cc1[C@@H]1O[C@H]([C@H](O)CO)[C@H](O)[C@H]1O

Standard InChI:  InChI=1S/C23H29ClO6/c1-12(2)14-6-4-13(5-7-14)8-15-9-16(19(29-3)10-17(15)24)22-20(27)21(28)23(30-22)18(26)11-25/h4-7,9-10,12,18,20-23,25-28H,8,11H2,1-3H3/t18-,20-,21-,22+,23-/m1/s1

Standard InChI Key:  AHHYCPVOFHFVMK-FUBOCBINSA-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: 436.93

Molecular Weight (Monoisotopic): 436.1653

AlogP: 2.58

#Rotatable Bonds: 7

Polar Surface Area: 99.38

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.62

CX Basic pKa:

CX LogP: 3.00

CX LogD: 3.00

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.53

Np Likeness Score: 0.86

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