(2S,3R,4R,5R,6R)-5-{[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methoxymethoxy)oxan-2-yl]oxy}-6-(hydroxymethyl)-2-(4-methoxyphenoxy)oxane-3,4-diol

ID: ALA3590179

Chembl Id: CHEMBL3590179

PubChem CID: 122181402

Max Phase: Preclinical

Molecular Formula: C21H32O13

Molecular Weight: 492.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COCO[C@H]1[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](Oc3ccc(OC)cc3)O[C@@H]2CO)O[C@H](CO)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C21H32O13/c1-28-9-30-19-15(25)14(24)12(7-22)32-21(19)34-18-13(8-23)33-20(17(27)16(18)26)31-11-5-3-10(29-2)4-6-11/h3-6,12-27H,7-9H2,1-2H3/t12-,13-,14+,15+,16-,17-,18+,19-,20-,21-/m1/s1

Standard InChI Key:  FURQESSZCQYXFP-MEQCTDLSSA-N

Alternative Forms

1. Parent:

   

   ALA3590179

   ---

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: 492.47

Molecular Weight (Monoisotopic): 492.1843

AlogP: -2.67

#Rotatable Bonds: 10

Polar Surface Area: 185.99

Molecular Species: NEUTRAL

HBA: 13

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.13

CX Basic pKa:

CX LogP: -1.82

CX LogD: -1.82

Aromatic Rings: 1

Heavy Atoms: 34

QED Weighted: 0.19

Np Likeness Score: 1.56

References

1. Pera NP, Pieters RJ.  (2014)  Towards bacterial adhesion-based therapeutics and detection methods,  5  (8): [10.1039/C3MD00346A]

Source

Source(1):

• Scientific Literature