N-phenylthiazole-4-carboxamide

ID: ALA2046766

Cas Number: 88218-99-9

PubChem CID: 62045972

Max Phase: Preclinical

Molecular Formula: C10H8N2OS

Molecular Weight: 204.25

Molecule Type: Small molecule

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccccc1)c1cscn1

Standard InChI:  InChI=1S/C10H8N2OS/c13-10(9-6-14-7-11-9)12-8-4-2-1-3-5-8/h1-7H,(H,12,13)

Standard InChI Key:  SYNYICWDYJEXNY-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 14 15  0  0  0  0  0  0  0  0999 V2000
    7.8486   -9.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6738   -9.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0856   -9.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6733   -8.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8450   -8.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4369   -9.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0857   -7.8370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9128   -7.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3252   -7.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3274   -8.5513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1432   -7.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3140   -6.2210    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5970   -5.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9834   -6.3630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  7  1  0
  3  4  2  0
  7  8  1  0
  8  9  1  0
  4  5  1  0
  8 10  2  0
  9 11  2  0
  2  3  1  0
  5  6  2  0
  6  1  1  0
  1  2  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
M  END

Alternative Forms

Associated Targets(non-human)

Chlamydia pneumoniae (241 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: 204.25Molecular Weight (Monoisotopic): 204.0357AlogP: 2.40#Rotatable Bonds: 2
Polar Surface Area: 41.99Molecular Species: NEUTRALHBA: 3HBD: 1
#RO5 Violations: HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 13.86CX Basic pKa: CX LogP: 2.11CX LogD: 2.11
Aromatic Rings: 2Heavy Atoms: 14QED Weighted: 0.82Np Likeness Score: -2.38

References

1. Siiskonen A, Keurulainen L, Salin O, Kiuru P, Pohjala L, Vuorela P, Yli-Kauhaluoma J..  (2012)  Conformation study of 2-arylbenzimidazoles as inhibitors of Chlamydia pneumoniae growth.,  22  (14): [PMID:22695128] [10.1016/j.bmcl.2012.05.023]

Source