(2S,2'S,3R,3'R,4S,4'S,5S,5'S)-5,5'-(1,1'-(2,2'-(2,2'-oxybis(ethane-2,1-diyl)bis(oxy))bis(ethane-2,1-diyl))bis(1H-1,2,3-triazole-4,1-diyl))bis(2-methylpyrrolidine-3,4-diol)

ID: ALA4290143

Chembl Id: CHEMBL4290143

PubChem CID: 145988216

Max Phase: Preclinical

Molecular Formula: C22H38N8O7

Molecular Weight: 526.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@@H]1N[C@@H](c2cn(CCOCCOCCOCCn3cc([C@@H]4N[C@@H](C)[C@@H](O)[C@H]4O)nn3)nn2)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C22H38N8O7/c1-13-19(31)21(33)17(23-13)15-11-29(27-25-15)3-5-35-7-9-37-10-8-36-6-4-30-12-16(26-28-30)18-22(34)20(32)14(2)24-18/h11-14,17-24,31-34H,3-10H2,1-2H3/t13-,14-,17-,18-,19+,20+,21-,22-/m0/s1

Standard InChI Key:  IZJCJKZLDBYGHT-VHRSUXNDSA-N

Alternative Forms

1. Parent:

   

   ALA4290143

   ---

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: 526.60

Molecular Weight (Monoisotopic): 526.2863

AlogP: -2.87

#Rotatable Bonds: 14

Polar Surface Area: 194.09

Molecular Species: NEUTRAL

HBA: 15

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.78

CX Basic pKa: 7.79

CX LogP: -2.60

CX LogD: -3.30

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.14

Np Likeness Score: -0.22

References

1. Carmona AT, Carrión-Jiménez S, Pingitore V, Moreno-Clavijo E, Robina I, Moreno-Vargas AJ..  (2018)  Harnessing pyrrolidine iminosugars into dimeric structures for the rapid discovery of divalent glycosidase inhibitors.,  151  [PMID:29674295] [10.1016/j.ejmech.2018.04.008]

Source

Source(1):

• Scientific Literature