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ID: ALA3979638
Max Phase: Preclinical
Molecular Formula: C11H9ClN2O4
Molecular Weight: 268.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(=O)c1ccc(NC(=O)/C=C\C(=O)O)cc1Cl
Standard InChI: InChI=1S/C11H9ClN2O4/c12-8-5-6(1-2-7(8)11(13)18)14-9(15)3-4-10(16)17/h1-5H,(H2,13,18)(H,14,15)(H,16,17)/b4-3-
Standard InChI Key: MQFMLVFCEMHZKL-ARJAWSKDSA-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: 268.66 | Molecular Weight (Monoisotopic): 268.0251 | AlogP: 1.02 | #Rotatable Bonds: 4 |
| Polar Surface Area: 109.49 | Molecular Species: ACID | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.51 | CX Basic pKa: | CX LogP: 0.85 | CX LogD: -2.66 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.71 | Np Likeness Score: -1.17 |
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):