2-chloro-6-methyl-pyridine-4-carboxylic acid

ID: ALA5084875

Cas Number: 25462-85-5

PubChem CID: 141209

Product Number: C154055, Order Now?

Max Phase: Preclinical

Molecular Formula: C7H6ClNO2

Molecular Weight: 171.58

Molecule Type: Unknown

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Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1cc(C(=O)O)cc(Cl)n1

Standard InChI:  InChI=1S/C7H6ClNO2/c1-4-2-5(7(10)11)3-6(8)9-4/h2-3H,1H3,(H,10,11)

Standard InChI Key:  ZGZMEKHQIZSZOH-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 11 11  0  0  0  0  0  0  0  0999 V2000
   -0.3559    0.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3558    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3558   -0.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3541   -0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705   -0.4166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705    1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7852    0.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3541   -1.6499    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7852    0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  2  6  1  0
  3  7  1  0
  7  8  1  0
  7  9  2  0
  5 10  1  0
  2 11  1  0
M  END

Alternative Forms

Associated Targets(Human)

RNASEL Tchem RNase L (193 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 171.58Molecular Weight (Monoisotopic): 171.0087AlogP: 1.74#Rotatable Bonds: 1
Polar Surface Area: 50.19Molecular Species: ACIDHBA: 2HBD: 1
#RO5 Violations: HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 3.58CX Basic pKa: CX LogP: 1.37CX LogD: -1.98
Aromatic Rings: 1Heavy Atoms: 11QED Weighted: 0.66Np Likeness Score: -0.79

References

1. Tang J, Dong B, Liu M, Liu S, Niu X, Gaughan C, Asthana A, Zhou H, Xu Z, Zhang G, Silverman RH, Huang H..  (2022)  Identification of Small Molecule Inhibitors of RNase L by Fragment-Based Drug Discovery.,  65  (2.0): [PMID:34841869] [10.1021/acs.jmedchem.1c01156]

Source