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ID: ALA3977777
Max Phase: Preclinical
Molecular Formula: C9H6N6O3
Molecular Weight: 246.19
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nonc1-c1noc(-c2cccnc2O)n1
Standard InChI: InChI=1S/C9H6N6O3/c10-6-5(13-18-14-6)7-12-9(17-15-7)4-2-1-3-11-8(4)16/h1-3H,(H2,10,14)(H,11,16)
Standard InChI Key: XXYMHQIZEPULOR-UHFFFAOYSA-N
Associated Targets(non-human)
Biliverdin-producing heme oxygenase 120 Activities
Heme oxygenase 252 Activities
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Pseudomonas aeruginosa 123386 Activities
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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: 246.19 | Molecular Weight (Monoisotopic): 246.0501 | AlogP: 0.47 | #Rotatable Bonds: 2 |
| Polar Surface Area: 136.98 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.13 | CX Basic pKa: 2.10 | CX LogP: 1.29 | CX LogD: 1.29 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.66 | Np Likeness Score: -1.71 |
References
| 1. (2013) Heme oxygenase inhibitors, screening methods for heme oxygenase inhibitors and methods of use of heme oxygenase inhibitors for antimicrobial therapy, |
Source
Source(1):