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

ID: ALA4538527

PubChem CID: 155548995

Max Phase: Preclinical

Molecular Formula: C11H11N3O3Se

Molecular Weight: 312.19

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C11H11N3O3Se/c1-2-7-6(3-12)13-5-14(7)11-10(17)9(16)8(4-15)18-11/h1,5,8-11,15-17H,4H2/t8-,9-,10-,11-/m1/s1

Standard InChI Key:  KCROUQJQEKKNCY-GWOFURMSSA-N

Molfile:  

 
     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.8342  -11.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6514  -11.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9057  -10.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2428   -9.9219    0.0000 Se  0  0  0  0  0  2  0  0  0  0  0  0
    3.5840  -10.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1309  -11.8424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3530  -11.8412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8067  -10.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6364   -9.3525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6833  -10.1525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3433  -10.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0051  -10.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7537   -9.3771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9365   -9.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3419  -11.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3432  -12.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7795  -10.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5564  -10.6618    0.0000 N   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
 17 18  3  0
 12 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4538527

   ---

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: 312.19

Molecular Weight (Monoisotopic): 312.9966

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. 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