N-(5-phenylpyridin-2-yl)thiazole-2-carboxamide

ID: ALA4102440

PubChem CID: 137659654

Max Phase: Preclinical

Molecular Formula: C15H11N3OS

Molecular Weight: 281.34

Molecule Type: Small molecule

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(-c2ccccc2)cn1)c1nccs1

Standard InChI:  InChI=1S/C15H11N3OS/c19-14(15-16-8-9-20-15)18-13-7-6-12(10-17-13)11-4-2-1-3-5-11/h1-10H,(H,17,18,19)

Standard InChI Key:  SBLIOSMEBMPFKE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
   33.2402   -2.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9486   -2.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9498   -3.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.6556   -2.4471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.3640   -2.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3606   -3.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0681   -4.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7762   -3.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7723   -2.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0642   -2.4427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.4851   -4.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4831   -4.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1912   -5.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8987   -4.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8937   -4.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1850   -3.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1564   -1.6405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.3568   -1.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9493   -2.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4972   -2.7865    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  1 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20  1  1  0
M  END

Alternative Forms

  1. Parent:

    ALA4102440

    ---

Associated Targets(non-human)

MDCK-II (565 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: 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: 281.34Molecular Weight (Monoisotopic): 281.0623AlogP: 3.46#Rotatable Bonds: 3
Polar Surface Area: 54.88Molecular Species: NEUTRALHBA: 4HBD: 1
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 12.85CX Basic pKa: 2.18CX LogP: 3.13CX LogD: 3.13
Aromatic Rings: 3Heavy Atoms: 20QED Weighted: 0.80Np Likeness Score: -1.59

References

1. Siddiqui-Jain A, Hoj JP, Hargiss JB, Hoj TH, Payne CJ, Ritchie CA, Herron SR, Quinn C, Schuler JT, Hansen MDH..  (2017)  Pyridine-pyrimidine amides that prevent HGF-induced epithelial scattering by two distinct mechanisms.,  27  (17): [PMID:28780159] [10.1016/j.bmcl.2017.07.063]

Source