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ID: ALA3893803
Max Phase: Preclinical
Molecular Formula: C12H10N2O4
Molecular Weight: 246.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1c(=O)c(CC(=O)C(=O)O)nc2ccccc21
Standard InChI: InChI=1S/C12H10N2O4/c1-14-9-5-3-2-4-7(9)13-8(11(14)16)6-10(15)12(17)18/h2-5H,6H2,1H3,(H,17,18)
Standard InChI Key: OEOMKZHKJXNVOB-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: 246.22 | Molecular Weight (Monoisotopic): 246.0641 | AlogP: 0.13 | #Rotatable Bonds: 3 |
| Polar Surface Area: 89.26 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.76 | CX Basic pKa: 1.18 | CX LogP: 1.14 | CX LogD: -2.22 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.78 | Np Likeness Score: -0.54 |
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):