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ID: ALA3952939
Max Phase: Preclinical
Molecular Formula: C15H8ClNO4
Molecular Weight: 301.69
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1)C2=O
Standard InChI: InChI=1S/C15H8ClNO4/c16-9-2-4-10(5-3-9)17-13(18)11-6-1-8(15(20)21)7-12(11)14(17)19/h1-7H,(H,20,21)
Standard InChI Key: VNHFPPONXAFBPE-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: 301.69 | Molecular Weight (Monoisotopic): 301.0142 | AlogP: 2.84 | #Rotatable Bonds: 2 |
| Polar Surface Area: 74.68 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.49 | CX Basic pKa: | CX LogP: 2.84 | CX LogD: -0.54 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.87 | Np Likeness Score: -1.08 |
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):