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ID: ALA3941462
Max Phase: Preclinical
Molecular Formula: C12H10N2O
Molecular Weight: 198.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NCc1ccc2c3c(cccc13)C(=O)N2
Standard InChI: InChI=1S/C12H10N2O/c13-6-7-4-5-10-11-8(7)2-1-3-9(11)12(15)14-10/h1-5H,6,13H2,(H,14,15)
Standard InChI Key: IFBQILXPMNUJTD-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: 198.22 | Molecular Weight (Monoisotopic): 198.0793 | AlogP: 1.86 | #Rotatable Bonds: 1 |
| Polar Surface Area: 55.12 | Molecular Species: BASE | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.44 | CX LogP: 1.21 | CX LogD: -0.79 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.73 | Np Likeness Score: -0.20 |
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):