| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA423922
Max Phase: Preclinical
Molecular Formula: C9H6INO
Molecular Weight: 271.06
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1c(I)ccc2cccnc12
Standard InChI: InChI=1S/C9H6INO/c10-7-4-3-6-2-1-5-11-8(6)9(7)12/h1-5,12H
Standard InChI Key: AXKOGJAAENJJFI-UHFFFAOYSA-N
Associated Targets(non-human)
Aspergillus niger (16508 Activities)
Aspergillus oryzae (433 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Trichoderma viride (1263 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Trichophyton benhamiae (1686 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Albifimbria verrucaria (26 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 271.06 | Molecular Weight (Monoisotopic): 270.9494 | AlogP: 2.54 | #Rotatable Bonds: 0 |
| Polar Surface Area: 33.12 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.83 | CX Basic pKa: 4.08 | CX LogP: 2.76 | CX LogD: 2.62 |
| Aromatic Rings: 2 | Heavy Atoms: 12 | QED Weighted: 0.75 | Np Likeness Score: -0.76 |
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
Source(1):