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ID: ALA3976419
Max Phase: Preclinical
Molecular Formula: C13H13NO4
Molecular Weight: 247.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1cc(=O)oc2cc(OCC(N)=O)ccc12
Standard InChI: InChI=1S/C13H13NO4/c1-2-8-5-13(16)18-11-6-9(3-4-10(8)11)17-7-12(14)15/h3-6H,2,7H2,1H3,(H2,14,15)
Standard InChI Key: JWJNLSLRGKYKLC-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: 247.25 | Molecular Weight (Monoisotopic): 247.0845 | AlogP: 1.22 | #Rotatable Bonds: 4 |
| Polar Surface Area: 82.53 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.04 | CX LogD: 1.04 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.82 | Np Likeness Score: -0.72 |
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):