ID: ALA2272945

Max Phase: Preclinical

Molecular Formula: C17H15ClN2OS

Molecular Weight: 330.84

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  COc1ccc(C2C=C(c3ccc(Cl)cc3)NC(=S)N2)cc1

Standard InChI:  InChI=1S/C17H15ClN2OS/c1-21-14-8-4-12(5-9-14)16-10-15(19-17(22)20-16)11-2-6-13(18)7-3-11/h2-10,16H,1H3,(H2,19,20,22)

Standard InChI Key:  WVBDEDDFIYDBGG-UHFFFAOYSA-N

Associated Targets(non-human)

Callosobruchus chinensis 111 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: 330.84Molecular Weight (Monoisotopic): 330.0594AlogP: 3.91#Rotatable Bonds: 3
Polar Surface Area: 33.29Molecular Species: NEUTRALHBA: 2HBD: 2
#RO5 Violations: 0HBA (Lipinski): 3HBD (Lipinski): 2#RO5 Violations (Lipinski): 0
CX Acidic pKa: 10.90CX Basic pKa: CX LogP: 3.77CX LogD: 3.77
Aromatic Rings: 2Heavy Atoms: 22QED Weighted: 0.84Np Likeness Score: -0.62

References

1. Upadhyay A, Gopal M, Srivastava C, Pandey ND.  (2011)  Synthesis and insecticidal activity of 3,4-dihydropyrimidine-2(1H)-thiones against the pulse beetle, Callosobruchus chinensis,  36  (4): [10.1584/jpestics.G11-13]

Source