1-(4-(1H-1,2,4-triazol-1-yl)phenyl)-5-hydroxy-2-methylpyridin-4(1H)-one

ID: ALA4533340

PubChem CID: 130424164

Max Phase: Preclinical

Molecular Formula: C14H12N4O2

Molecular Weight: 268.28

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(=O)c(O)cn1-c1ccc(-n2cncn2)cc1

Standard InChI:  InChI=1S/C14H12N4O2/c1-10-6-13(19)14(20)7-17(10)11-2-4-12(5-3-11)18-9-15-8-16-18/h2-9,20H,1H3

Standard InChI Key:  KIWHZMFYULMTMZ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
   15.0339  -18.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0389  -19.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7526  -19.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4570  -19.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4478  -18.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7383  -17.8184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7576  -20.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3243  -17.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7333  -17.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4377  -16.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4327  -15.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7190  -15.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0146  -15.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0196  -16.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1665  -19.4410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7138  -14.5488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3711  -14.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1133  -13.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2951  -13.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0474  -14.0728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  3  7  2  0
  1  8  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  9 14  2  0
  6  9  1  0
  4 15  1  0
 12 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4533340

   ---

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: 268.28

Molecular Weight (Monoisotopic): 268.0960

AlogP: 1.43

#Rotatable Bonds: 2

Polar Surface Area: 72.94

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.75

CX Basic pKa: 3.07

CX LogP: 1.75

CX LogD: 1.75

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.76

Np Likeness Score: -1.51

References

1. Credille CV, Chen Y, Cohen SM..  (2016)  Fragment-Based Identification of Influenza Endonuclease Inhibitors.,  59  (13): [PMID:27291165] [10.1021/acs.jmedchem.6b00628]

Source

Source(1):

• Scientific Literature