ID: ALA1770191

Max Phase: Preclinical

Molecular Formula: C12H9Cl2FN2O2

Molecular Weight: 303.12

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  O=C(NOCc1ccc(F)cc1)c1cc(Cl)c(Cl)[nH]1

Standard InChI:  InChI=1S/C12H9Cl2FN2O2/c13-9-5-10(16-11(9)14)12(18)17-19-6-7-1-3-8(15)4-2-7/h1-5,16H,6H2,(H,17,18)

Standard InChI Key:  OVPBWKYIAFALEB-UHFFFAOYSA-N

Associated Targets(non-human)

Mycosphaerella arachidis 441 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Alternaria solani 773 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Fusarium 166 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Fusarium graminearum 1554 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Physalospora piricola 50 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: 303.12Molecular Weight (Monoisotopic): 302.0025AlogP: 3.32#Rotatable Bonds: 4
Polar Surface Area: 54.12Molecular Species: NEUTRALHBA: 2HBD: 2
#RO5 Violations: 0HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski): 0
CX Acidic pKa: 10.95CX Basic pKa: CX LogP: 2.99CX LogD: 2.99
Aromatic Rings: 2Heavy Atoms: 19QED Weighted: 0.85Np Likeness Score: -1.27

References

1. Wang MZ, Xu H, Liu TW, Feng Q, Yu SJ, Wang SH, Li ZM..  (2011)  Design, synthesis and antifungal activities of novel pyrrole alkaloid analogs.,  46  (5): [PMID:21356570] [10.1016/j.ejmech.2011.01.031]

Source