US8609622, 3

ID: ALA3974899

Chembl Id: CHEMBL3974899

PubChem CID: 68015111

Max Phase: Preclinical

Molecular Formula: C22H23ClF2O7

Molecular Weight: 472.87

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1ccc(Cc2cc(C34OC[C@@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)c(F)c1F

Standard InChI:  InChI=1S/C22H23ClF2O7/c1-2-30-15-6-3-11(16(24)17(15)25)7-12-8-13(4-5-14(12)23)22-20(29)18(27)19(28)21(9-26,32-22)10-31-22/h3-6,8,18-20,26-29H,2,7,9-10H2,1H3/t18-,19-,20+,21+,22?/m0/s1

Standard InChI Key:  CNRYBNTWPLPRIY-ZEMVHIBLSA-N

Alternative Forms

1. Parent:

   

   ALA3974899

   (1R,2S,3S,4R)-5-[4-chloro-3-[(4-ethoxy-2,3-difluorophenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol

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

Calculated Properties

Molecular Weight: 472.87

Molecular Weight (Monoisotopic): 472.1100

AlogP: 1.63

#Rotatable Bonds: 6

Polar Surface Area: 108.61

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.98

CX Basic pKa: ┄

CX LogP: 2.60

CX LogD: 2.60

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.51

Np Likeness Score: 0.67

References

1.  (2013)  C-aryl glucoside derivatives, preparation process and pharmaceutical use thereof, 

Source

Source(1):

• BindingDB Database