(R,S,S)-N,N'-(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(methylene)bis(5-((2S,3S,4R)-3,4-dihydroxypyrrolidin-2-yl)-2-methylfuran-3-carboxamide)

ID: ALA4289795

Chembl Id: CHEMBL4289795

PubChem CID: 145988203

Max Phase: Preclinical

Molecular Formula: C34H48N10O11

Molecular Weight: 772.82

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1oc([C@H]2NC[C@@H](O)[C@H]2O)cc1C(=O)NCc1cn(CCOCCOCCOCCn2cc(CNC(=O)c3cc([C@H]4NC[C@@H](O)[C@H]4O)oc3C)nn2)nn1

Standard InChI:  InChI=1S/C34H48N10O11/c1-19-23(11-27(54-19)29-31(47)25(45)15-35-29)33(49)37-13-21-17-43(41-39-21)3-5-51-7-9-53-10-8-52-6-4-44-18-22(40-42-44)14-38-34(50)24-12-28(55-20(24)2)30-32(48)26(46)16-36-30/h11-12,17-18,25-26,29-32,35-36,45-48H,3-10,13-16H2,1-2H3,(H,37,49)(H,38,50)/t25-,26-,29-,30-,31-,32-/m1/s1

Standard InChI Key:  VAVFFLNKERZDPE-WMJKYNMFSA-N

Alternative Forms

1. Parent:

   

   ALA4289795

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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: 772.82

Molecular Weight (Monoisotopic): 772.3504

AlogP: -1.99

#Rotatable Bonds: 20

Polar Surface Area: 278.57

Molecular Species: NEUTRAL

HBA: 19

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 21

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.82

CX Basic pKa: 7.98

CX LogP: -3.62

CX LogD: -4.54

Aromatic Rings: 4

Heavy Atoms: 55

QED Weighted: 0.05

Np Likeness Score: -0.54

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