ID: ALA2270902

Max Phase: Preclinical

Molecular Formula: C19H12Cl2FN5OS

Molecular Weight: 448.31

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  Cc1cc(=O)c(-c2nnc(Nc3ccccc3F)s2)nn1-c1c(Cl)cccc1Cl

Standard InChI:  InChI=1S/C19H12Cl2FN5OS/c1-10-9-15(28)16(26-27(10)17-11(20)5-4-6-12(17)21)18-24-25-19(29-18)23-14-8-3-2-7-13(14)22/h2-9H,1H3,(H,23,25)

Standard InChI Key:  CBNOWEASFIRNCR-UHFFFAOYSA-N

Associated Targets(non-human)

Puccinia recondita 281 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: 448.31Molecular Weight (Monoisotopic): 447.0124AlogP: 5.25#Rotatable Bonds: 4
Polar Surface Area: 72.70Molecular Species: NEUTRALHBA: 7HBD: 1
#RO5 Violations: 1HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: 7.89CX Basic pKa: CX LogP: 5.88CX LogD: 5.76
Aromatic Rings: 4Heavy Atoms: 29QED Weighted: 0.46Np Likeness Score: -2.10

References

1. Zou XJ, Jin GY, Zhang ZX..  (2002)  Synthesis, fungicidal activity, and QSAR of pyridazinonethiadiazoles.,  50  (6): [PMID:11879019] [10.1021/jf0109266]
2. Zou XJ, Lai LH, Jin GY, Zhang ZX..  (2002)  Synthesis, fungicidal activity, and 3D-QSAR of pyridazinone-substituted 1,3,4-oxadiazoles and 1,3,4-thiadiazoles.,  50  (13): [PMID:12059155] [10.1021/jf0201677]

Source