3-Chloro-6-cyclohexyl-1-hydroxy-4-methylpyridin-2(1H)-one

ID: ALA4525038

PubChem CID: 155538721

Max Phase: Preclinical

Molecular Formula: C12H16ClNO2

Molecular Weight: 241.72

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(C2CCCCC2)n(O)c(=O)c1Cl

Standard InChI:  InChI=1S/C12H16ClNO2/c1-8-7-10(9-5-3-2-4-6-9)14(16)12(15)11(8)13/h7,9,16H,2-6H2,1H3

Standard InChI Key:  VRGZIHMZPQKDBU-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
   30.3145   -3.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3145   -4.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0239   -5.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7333   -4.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7333   -3.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0239   -3.4462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.4432   -3.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6015   -3.4524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.0239   -2.6249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.0239   -5.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1485   -3.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8562   -3.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8641   -2.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1581   -2.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4442   -2.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6070   -5.0892    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  1  8  2  0
  6  9  1  0
  3 10  1  0
  7 11  1  0
  7 15  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  2 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4525038

   ---

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: 241.72

Molecular Weight (Monoisotopic): 241.0870

AlogP: 3.10

#Rotatable Bonds: 1

Polar Surface Area: 42.23

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.44

CX Basic pKa: ┄

CX LogP: 2.88

CX LogD: 1.89

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.77

Np Likeness Score: -0.19

References

1. Hu L, Feng H, Zhang H, Yu S, Zhao Q, Wang W, Bao F, Ding X, Hu J, Wang M, Xu Y, Wu Z, Li X, Tang Y, Mao F, Chen X, Zhang H, Li J..  (2020)  Development of Novel N-hydroxypyridone Derivatives as Potential Anti-Ischemic Stroke Agents.,  63  (3): [PMID:31910018] [10.1021/acs.jmedchem.9b01338]

Source

Source(1):

• Scientific Literature