tetrakis[(4-(methyl-2,3-O-isopropylidene-5-(4-((D-galactos-6-yl)methyl)-1H-1,2,3-triazol-1-yl)-beta-D-ribofuranosid-1-yl)-1H-1,2,3-triazol-1-yl)methyl]methane

ID: ALA4483352

PubChem CID: 155540377

Max Phase: Preclinical

Molecular Formula: C85H124N24O40

Molecular Weight: 2122.05

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1(C)O[C@H]2[C@H](OCc3cn(CC(Cn4cc(CO[C@@H]5O[C@H](Cn6cc(COC[C@H]7OC(O)[C@H](O)[C@@H](O)[C@H]7O)nn6)[C@H]6OC(C)(C)O[C@@H]56)nn4)(Cn4cc(CO[C@@H]5O[C@H](Cn6cc(COC[C@H]7OC(O)[C@H](O)[C@@H](O)[C@H]7O)nn6)[C@H]6OC(C)(C)O[C@@H]56)nn4)Cn4cc(CO[C@@H]5O[C@H](Cn6cc(COC[C@H]7OC(O)[C@H](O)[C@@H](O)[C@H]7O)nn6)[C@H]6OC(C)(C)O[C@@H]56)nn4)nn3)O[C@H](Cn3cc(COC[C@H]4OC(O)[C@H](O)[C@@H](O)[C@H]4O)nn3)[C@H]2O1

Standard InChI:  InChI=1S/C85H124N24O40/c1-81(2)142-65-45(17-102-9-37(86-94-102)21-126-29-49-53(110)57(114)61(118)73(122)134-49)138-77(69(65)146-81)130-25-41-13-106(98-90-41)33-85(34-107-14-42(91-99-107)26-131-78-70-66(143-82(3,4)147-70)46(139-78)18-103-10-38(87-95-103)22-127-30-50-54(111)58(115)62(119)74(123)135-50,35-108-15-43(92-100-108)27-132-79-71-67(144-83(5,6)148-71)47(140-79)19-104-11-39(88-96-104)23-128-31-51-55(112)59(116)63(120)75(124)136-51)36-109-16-44(93-101-109)28-133-80-72-68(145-84(7,8)149-72)48(141-80)20-105-12-40(89-97-105)24-129-32-52-56(113)60(117)64(121)76(125)137-52/h9-16,45-80,110-125H,17-36H2,1-8H3/t45-,46-,47-,48-,49-,50-,51-,52-,53+,54+,55+,56+,57+,58+,59+,60+,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73?,74?,75?,76?,77-,78-,79-,80-,85?/m1/s1

Standard InChI Key:  RKTDQKVLPPNBDE-IBWJCCDJSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4483352

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 2122.05

Molecular Weight (Monoisotopic): 2120.8407

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

References

1. Contin M, Sepúlveda C, Fascio M, Stortz CA, Damonte EB, D'Accorso NB..  (2019)  Modified ribavirin analogues as antiviral agents against Junín virus.,  29  (4): [PMID:30612844] [10.1016/j.bmcl.2018.12.063]

Source

Source(1):

• Scientific Literature