ID: ALA2229817

Max Phase: Preclinical

Molecular Formula: C11H12N2O

Molecular Weight: 188.23

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  CC(=O)NCc1cc2ccccc2[nH]1

Standard InChI:  InChI=1S/C11H12N2O/c1-8(14)12-7-10-6-9-4-2-3-5-11(9)13-10/h2-6,13H,7H2,1H3,(H,12,14)

Standard InChI Key:  CWNRIQZYVBZHMT-UHFFFAOYSA-N

Associated Targets(non-human)

Plenodomus lingam 178 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: 188.23Molecular Weight (Monoisotopic): 188.0950AlogP: 1.80#Rotatable Bonds: 2
Polar Surface Area: 44.89Molecular Species: NEUTRALHBA: 1HBD: 2
#RO5 Violations: 0HBA (Lipinski): 3HBD (Lipinski): 2#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: CX LogP: 0.94CX LogD: 0.94
Aromatic Rings: 2Heavy Atoms: 14QED Weighted: 0.74Np Likeness Score: -0.98

References

1. Pedras MS, Sarma-Mamillapalle VK..  (2012)  Metabolism and metabolites of dithiocarbamates in the plant pathogenic fungus Leptosphaeria maculans.,  60  (32): [PMID:22823278] [10.1021/jf302038a]

Source