5-Ethynyl-1-(4-seleno-beta-D-ribofuranosyl)imidazole-4-carboxamide

ID: ALA4531195

PubChem CID: 155546150

Max Phase: Preclinical

Molecular Formula: C11H13N3O4Se

Molecular Weight: 330.20

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C#Cc1c(C(N)=O)ncn1[C@@H]1[Se][C@H](CO)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C11H13N3O4Se/c1-2-5-7(10(12)18)13-4-14(5)11-9(17)8(16)6(3-15)19-11/h1,4,6,8-9,11,15-17H,3H2,(H2,12,18)/t6-,8-,9-,11-/m1/s1

Standard InChI Key:  AJXRKUHTPSYMNI-PNHWDRBUSA-N

Molfile:  

 
     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
   38.7092   -3.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5264   -3.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7808   -3.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1178   -2.5960    0.0000 Se  0  0  0  0  0  2  0  0  0  0  0  0
   38.4591   -3.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0060   -4.5165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.2281   -4.5154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.6818   -2.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5115   -2.0267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.5583   -2.8267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.2184   -3.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.8802   -2.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.6287   -2.0513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.8116   -2.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2170   -4.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2183   -4.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6570   -3.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.8258   -3.8820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.2651   -2.5365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  6
  1  7  1  6
  5  8  1  1
  8  9  1  0
  3 10  1  1
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 10  1  0
 11 15  1  0
 15 16  3  0
 12 17  1  0
 17 18  1  0
 17 19  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4531195

   ---

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: 330.20

Molecular Weight (Monoisotopic): 331.0071

AlogP: ┄

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HBA: ┄

HBD: ┄

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HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

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QED Weighted: ┄

Np Likeness Score: ┄

References

1. Okano Y, Saito-Tarashima N, Kurosawa M, Iwabu A, Ota M, Watanabe T, Kato F, Hishiki T, Fujimuro M, Minakawa N..  (2019)  Synthesis and biological evaluation of novel imidazole nucleosides as potential anti-dengue virus agents.,  27  (11): [PMID:31003866] [10.1016/j.bmc.2019.04.015]

Source

Source(1):

• Scientific Literature