ID: ALA3249524

Max Phase: Preclinical

Molecular Formula: C13H7ClN4S

Molecular Weight: 286.75

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  S=C=Nc1cc2nc(-c3ccccn3)[nH]c2cc1Cl

Standard InChI:  InChI=1S/C13H7ClN4S/c14-8-5-11-12(6-10(8)16-7-19)18-13(17-11)9-3-1-2-4-15-9/h1-6H,(H,17,18)

Standard InChI Key:  IABNOSVSKKIGQU-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

Properties

Molecular Weight: 286.75Molecular Weight (Monoisotopic): 286.0080AlogP: 4.01#Rotatable Bonds: 2
Polar Surface Area: 53.93Molecular Species: NEUTRALHBA: 4HBD: 1
#RO5 Violations: 0HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
CX Acidic pKa: 10.07CX Basic pKa: 1.98CX LogP: 4.08CX LogD: 4.08
Aromatic Rings: 3Heavy Atoms: 19QED Weighted: 0.57Np Likeness Score: -1.52

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