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4-Pyrido[3,4-e][1,2,4]triazin-3-yl-benzonitrile

ID: ALA79966

Cas Number: 121845-60-1

PubChem CID: 516609

Max Phase: Preclinical

Molecular Formula: C13H7N5

Molecular Weight: 233.23

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  N#Cc1ccc(-c2nnc3ccncc3n2)cc1

Standard InChI:  InChI=1S/C13H7N5/c14-7-9-1-3-10(4-2-9)13-16-12-8-15-6-5-11(12)17-18-13/h1-6,8H

Standard InChI Key:  KVYRBRIPUAHYGR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
    4.1042   -2.9292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8292   -2.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8292   -1.6792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1042   -1.2625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3875   -2.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3917   -4.5792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3917   -1.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6792   -4.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5417   -2.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9625   -2.5125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5375   -3.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2500   -2.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9667   -3.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6750   -1.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6750   -2.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9667   -2.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2500   -4.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9625   -1.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  7  1  0
  5  1  1  0
  6  8  3  0
  7  5  1  0
  8 13  1  0
  9  2  1  0
 10 15  1  0
 11  9  1  0
 12  9  2  0
 13 16  2  0
 14  7  2  0
 15  5  2  0
 16 12  1  0
 17 11  2  0
 18 10  2  0
  3  4  2  0
 14 18  1  0
 17 13  1  0
M  END

Alternative Forms

Associated Targets(non-human)

Candida albicans (78123 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Candida parapsilosis (8521 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Candida tropicalis (8381 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Kluyveromyces marxianus (909 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Diutina rugosa (288 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Aspergillus niger (16508 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Trichophyton benhamiae (1686 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Trichophyton rubrum (3646 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mucor fragilis (36 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Biocomponents

Calculated Properties

Molecular Weight: 233.23Molecular Weight (Monoisotopic): 233.0701AlogP: 1.96#Rotatable Bonds: 1
Polar Surface Area: 75.35Molecular Species: NEUTRALHBA: 5HBD:
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 3.07CX LogP: 1.66CX LogD: 1.66
Aromatic Rings: 3Heavy Atoms: 18QED Weighted: 0.64Np Likeness Score: -1.65

References

1. Reich MF, Fabio PF, Lee VJ, Kuck NA, Testa RT..  (1989)  Pyrido[3,4-e]-1,2,4-triazines and related heterocycles as potential antifungal agents.,  32  (11): [PMID:2810336] [10.1021/jm00131a010]

Source