ID: ALA139556

Max Phase: Preclinical

Molecular Formula: C9H5IN2O3

Molecular Weight: 316.05

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  O=[N+]([O-])c1cc(I)c2cccnc2c1O

Standard InChI:  InChI=1S/C9H5IN2O3/c10-6-4-7(12(14)15)9(13)8-5(6)2-1-3-11-8/h1-4,13H

Standard InChI Key:  VHQJPUCOZPIQKO-UHFFFAOYSA-N

Associated Targets(non-human)

Aspergillus niger (16508 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Aspergillus oryzae (433 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Trichoderma viride (1263 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Trichophyton benhamiae (1686 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Albifimbria verrucaria (26 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: 316.05Molecular Weight (Monoisotopic): 315.9345AlogP: 2.45#Rotatable Bonds: 1
Polar Surface Area: 76.26Molecular Species: ACIDHBA: 4HBD: 1
#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
CX Acidic pKa: 6.27CX Basic pKa: 1.18CX LogP: 2.70CX LogD: 1.60
Aromatic Rings: 2Heavy Atoms: 15QED Weighted: 0.50Np Likeness Score: -0.94

References

1. Lukovits I, Lopata A..  (1980)  Decomposition of pharmacological activity indices into mutually independent components using principal component analysis.,  23  (4): [PMID:7381845] [10.1021/jm00178a018]

Source