ID: ALA2251562

Max Phase: Preclinical

Molecular Formula: C15H11Cl2NO

Molecular Weight: 292.17

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  O=C(/C=C/c1cccc(Cl)c1)Nc1ccccc1Cl

Standard InChI:  InChI=1S/C15H11Cl2NO/c16-12-5-3-4-11(10-12)8-9-15(19)18-14-7-2-1-6-13(14)17/h1-10H,(H,18,19)/b9-8+

Standard InChI Key:  PZWYGVRIPLLNDN-CMDGGOBGSA-N

Associated Targets(non-human)

Radish 446 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: 292.17Molecular Weight (Monoisotopic): 291.0218AlogP: 4.65#Rotatable Bonds: 3
Polar Surface Area: 29.10Molecular Species: NEUTRALHBA: 1HBD: 1
#RO5 Violations: 0HBA (Lipinski): 2HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
CX Acidic pKa: 12.99CX Basic pKa: CX LogP: 4.78CX LogD: 4.78
Aromatic Rings: 2Heavy Atoms: 19QED Weighted: 0.82Np Likeness Score: -1.38

References

1. Vishnoi S, Agrawal V, Kasana VK..  (2009)  Synthesis and structure--activity relationships of substituted cinnamic acids and amide analogues: a new class of herbicides.,  57  (8): [PMID:19368353] [10.1021/jf8034385]

Source