5-isothiocyanato-2-(4-thiazolyl)-1H-benzimidazole

ID: ALA3249539

Chembl Id: CHEMBL3249539

Cas Number: 27217-02-3

PubChem CID: 71356281

Max Phase: Preclinical

Molecular Formula: C11H6N4S2

Molecular Weight: 258.33

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  S=C=Nc1ccc2[nH]c(-c3cscn3)nc2c1

Standard InChI:  InChI=1S/C11H6N4S2/c16-5-12-7-1-2-8-9(3-7)15-11(14-8)10-4-17-6-13-10/h1-4,6H,(H,14,15)

Standard InChI Key:  GPTJMZGPJKBFAQ-UHFFFAOYSA-N

Alternative Forms

Associated Targets(non-human)

Rodentolepis nana (555 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Heligmosomoides polygyrus (261 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: 258.33Molecular Weight (Monoisotopic): 258.0034AlogP: 3.42#Rotatable Bonds: 2
Polar Surface Area: 53.93Molecular Species: NEUTRALHBA: 5HBD: 1
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 10.05CX Basic pKa: 3.65CX LogP: 3.35CX LogD: 3.35
Aromatic Rings: 3Heavy Atoms: 17QED Weighted: 0.57Np Likeness Score: -1.82

References

1. Haugwitz RD, Maurer BV, Jacobs GA, Narayanan VL, Cruthers L, Szanto J..  (1979)  Antiparasitic agents. 3. Synthesis and anthelmintic activities of novel 2-pyridinyl-5-isothiocyanatobenzimidazoles.,  22  (9): [PMID:490558] [10.1021/jm00195a021]

Source