| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA142646
Max Phase: Preclinical
Molecular Formula: C9H7BrN2O
Molecular Weight: 239.07
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1cc(Br)c2cccnc2c1O
Standard InChI: InChI=1S/C9H7BrN2O/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H,11H2
Standard InChI Key: JWDPKUHZINCEAQ-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 |
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Trichoderma viride (1263 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Trichophyton benhamiae (1686 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Albifimbria verrucaria (26 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 239.07 | Molecular Weight (Monoisotopic): 237.9742 | AlogP: 2.29 | #Rotatable Bonds: 0 |
| Polar Surface Area: 59.14 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.78 | CX Basic pKa: 6.11 | CX LogP: 1.77 | CX LogD: 1.66 |
| Aromatic Rings: 2 | Heavy Atoms: 13 | QED Weighted: 0.55 | Np Likeness Score: -0.40 |
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):