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ID: ALA3974769
Max Phase: Preclinical
Molecular Formula: C15H11N3O2S
Molecular Weight: 297.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#CCc1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1
Standard InChI: InChI=1S/C15H11N3O2S/c16-10-9-11-5-7-12(8-6-11)17-15-13-3-1-2-4-14(13)21(19,20)18-15/h1-8H,9H2,(H,17,18)
Standard InChI Key: KBTLYQRBRMEJAY-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: 297.34 | Molecular Weight (Monoisotopic): 297.0572 | AlogP: 2.31 | #Rotatable Bonds: 2 |
| Polar Surface Area: 82.32 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.91 | CX Basic pKa: | CX LogP: 1.95 | CX LogD: 1.95 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.92 | Np Likeness Score: -1.79 |
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):