3-Hydroxy-5-methyl-4(1H)-pyridone

ID: ALA3787105

Cas Number: 95264-51-0

PubChem CID: 20197813

Max Phase: Preclinical

Molecular Formula: C6H7NO2

Molecular Weight: 125.13

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1c[nH]cc(O)c1=O

Standard InChI:  InChI=1S/C6H7NO2/c1-4-2-7-3-5(8)6(4)9/h2-3,8H,1H3,(H,7,9)

Standard InChI Key:  QHVRBJLCNKKJNP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3383   -1.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3383   -1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  5  8  1  0
  1  9  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3787105

   3-Hydroxy-5-methylpyridin-4(1H)-one

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 125.13

Molecular Weight (Monoisotopic): 125.0477

AlogP: 0.39

#Rotatable Bonds: ┄

Polar Surface Area: 53.09

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.86

CX Basic pKa: ┄

CX LogP: 0.42

CX LogD: 0.42

Aromatic Rings: 1

Heavy Atoms: 9

QED Weighted: 0.53

Np Likeness Score: 0.59

References

1. Xie YY, Lu Z, Kong XL, Zhou T, Bansal S, Hider R..  (2016)  Systematic comparison of the mono-, dimethyl- and trimethyl 3-hydroxy-4(1H)-pyridones - Attempted optimization of the orally active iron chelator, deferiprone.,  115  [PMID:27014847] [10.1016/j.ejmech.2016.03.014]

Source

Source(1):

• Scientific Literature