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ID: ALA3979916
Max Phase: Preclinical
Molecular Formula: C13H13NO3
Molecular Weight: 231.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=N/Cc2ccco2)ccc1O
Standard InChI: InChI=1S/C13H13NO3/c1-16-13-7-10(4-5-12(13)15)8-14-9-11-3-2-6-17-11/h2-8,15H,9H2,1H3/b14-8+
Standard InChI Key: HGRSNSKJFXSUTL-RIYZIHGNSA-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: 231.25 | Molecular Weight (Monoisotopic): 231.0895 | AlogP: 2.61 | #Rotatable Bonds: 4 |
| Polar Surface Area: 54.96 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.70 | CX Basic pKa: 4.53 | CX LogP: 2.25 | CX LogD: 2.24 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.82 | Np Likeness Score: -0.36 |
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):