(R,S,S)-N,N'-(1,1'-(3,6,9,12,15-pentaoxaheptadecane-1,17-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: ALA4279110

Chembl Id: CHEMBL4279110

PubChem CID: 145982107

Max Phase: Preclinical

Molecular Formula: C38H56N10O13

Molecular Weight: 860.92

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1oc([C@H]2NC[C@@H](O)[C@H]2O)cc1C(=O)NCc1cn(CCOCCOCCOCCOCCOCCn2cc(CNC(=O)c3cc([C@H]4NC[C@@H](O)[C@H]4O)oc3C)nn2)nn1

Standard InChI:  InChI=1S/C38H56N10O13/c1-23-27(15-31(60-23)33-35(51)29(49)19-39-33)37(53)41-17-25-21-47(45-43-25)3-5-55-7-9-57-11-13-59-14-12-58-10-8-56-6-4-48-22-26(44-46-48)18-42-38(54)28-16-32(61-24(28)2)34-36(52)30(50)20-40-34/h15-16,21-22,29-30,33-36,39-40,49-52H,3-14,17-20H2,1-2H3,(H,41,53)(H,42,54)/t29-,30-,33-,34-,35-,36-/m1/s1

Standard InChI Key:  IGDPZJLHKSHFPE-XBDYLYHZSA-N

Alternative Forms

1. Parent:

   

   ALA4279110

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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: 860.92

Molecular Weight (Monoisotopic): 860.4028

AlogP: -1.95

#Rotatable Bonds: 26

Polar Surface Area: 297.03

Molecular Species: NEUTRAL

HBA: 21

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 23

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.82

CX Basic pKa: 7.98

CX LogP: -3.71

CX LogD: -4.64

Aromatic Rings: 4

Heavy Atoms: 61

QED Weighted: 0.03

Np Likeness Score: -0.48

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