1-Cyclohexyl-3-hydroxy-2-methylpyridin-4(1H)-one

ID: ALA4533284

PubChem CID: 19009433

Max Phase: Preclinical

Molecular Formula: C12H17NO2

Molecular Weight: 207.27

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1c(O)c(=O)ccn1C1CCCCC1

Standard InChI:  InChI=1S/C12H17NO2/c1-9-12(15)11(14)7-8-13(9)10-5-3-2-4-6-10/h7-8,10,15H,2-6H2,1H3

Standard InChI Key:  FLKANHIZNIUJPE-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
   16.8962   -9.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8957  -10.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6046  -10.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3139  -10.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3144   -9.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6055   -9.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6041  -11.5141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0186  -10.6977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6060   -8.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3145   -7.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3169   -7.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6112   -6.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9015   -7.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8974   -7.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0221   -9.0630    0.0000 C   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
  4  8  1  0
  6  9  1  0
  9 10  1  0
  9 14  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  5 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4533284

   1-Cyclohexyl-3-Hydroxy-2-Methylpyrid-4-One

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: 207.27

Molecular Weight (Monoisotopic): 207.1259

AlogP: 2.37

#Rotatable Bonds: 1

Polar Surface Area: 42.23

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.91

CX Basic pKa: ┄

CX LogP: 2.41

CX LogD: 2.41

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.77

Np Likeness Score: -0.11

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