2-hydroxy-6-methyl-3,4-pyridinedicarboxylic acid

ID: ALA1684099

Cas Number: 2860-55-1

PubChem CID: 277833

Product Number: H183436, Order Now?

Max Phase: Preclinical

Molecular Formula: C8H7NO5

Molecular Weight: 197.15

Molecule Type: Small molecule

Names and Identifiers

Synonyms: NSC-126866 | 2-Hydroxy-6-methylpyridine-3,4-dicarboxylic acid|2860-55-1|6-methyl-2-oxo-1H-pyridine-3,4-dicarboxylic acid|6-methyl-2-oxo-1,2-dihydropyridine-3,4-dicarboxylic acid|NSC-126866|NSC126866|2-Hydroxy-6-methylpyridine-3,4-dicarboxylicacid|CHEMBL1684099|DTXSID40298904|CAA86055|MFCD20639298|AKOS016001101|FS-6199|SB52791|CS-0081571|D74334|A876678|6-methyl-2-oxo-1H-pyridine-3, 4-dicarboxylic acid

Canonical SMILES:  Cc1cc(C(=O)O)c(C(=O)O)c(O)n1

Standard InChI:  InChI=1S/C8H7NO5/c1-3-2-4(7(11)12)5(8(13)14)6(10)9-3/h2H,1H3,(H,9,10)(H,11,12)(H,13,14)

Standard InChI Key:  NRDIWFNIJGTANY-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 14 14  0  0  0  0  0  0  0  0999 V2000
    8.6736   -6.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6724   -7.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3872   -7.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1037   -7.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1008   -6.6838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3854   -6.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8188   -7.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3830   -5.4497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9590   -6.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9588   -5.4501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2446   -6.6878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9576   -7.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2435   -7.5137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9570   -8.7518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  7  1  0
  3  4  2  0
  6  8  1  0
  1  9  1  0
  4  5  1  0
  9 10  2  0
  2  3  1  0
  9 11  1  0
  5  6  2  0
  2 12  1  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 12 14  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1684099

   2-Hydroxy-6-methylpyridine-3,4-dicarboxylic acid

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: 197.15

Molecular Weight (Monoisotopic): 197.0324

AlogP: 0.49

#Rotatable Bonds: 2

Polar Surface Area: 107.72

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.64

CX Basic pKa: 0.43

CX LogP: 1.14

CX LogD: -4.48

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.64

Np Likeness Score: -0.38

References

1. El-Hachem N, Nemer G..  (2011)  Identification of new GATA4-small molecule inhibitors by structure-based virtual screening.,  19  (5): [PMID:21310620] [10.1016/j.bmc.2011.01.022]

Source

Source(1):

• Scientific Literature