5-isothiocyanato-2-(4-methylpyridin-2-yl)-1H-benzo[d]imidazole

ID: ALA3249529

Chembl Id: CHEMBL3249529

PubChem CID: 12545811

Max Phase: Preclinical

Molecular Formula: C14H10N4S

Molecular Weight: 266.33

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1ccnc(-c2nc3cc(N=C=S)ccc3[nH]2)c1

Standard InChI:  InChI=1S/C14H10N4S/c1-9-4-5-15-13(6-9)14-17-11-3-2-10(16-8-19)7-12(11)18-14/h2-7H,1H3,(H,17,18)

Standard InChI Key:  KIZKSNHIJPHWBI-UHFFFAOYSA-N

Associated Targets(non-human)

Heligmosomoides polygyrus (261 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Rodentolepis nana (555 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: 266.33Molecular Weight (Monoisotopic): 266.0626AlogP: 3.67#Rotatable Bonds: 2
Polar Surface Area: 53.93Molecular Species: NEUTRALHBA: 4HBD: 1
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 10.26CX Basic pKa: 2.15CX LogP: 3.99CX LogD: 3.99
Aromatic Rings: 3Heavy Atoms: 19QED Weighted: 0.57Np Likeness Score: -1.37

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