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ID: ALA3957915
Max Phase: Preclinical
Molecular Formula: C9H12N2O2
Molecular Weight: 180.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NCC(=O)N(O)Cc1ccccc1
Standard InChI: InChI=1S/C9H12N2O2/c10-6-9(12)11(13)7-8-4-2-1-3-5-8/h1-5,13H,6-7,10H2
Standard InChI Key: MXJXEKGTSLXCMM-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: 180.21 | Molecular Weight (Monoisotopic): 180.0899 | AlogP: 0.36 | #Rotatable Bonds: 3 |
| Polar Surface Area: 66.56 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.33 | CX Basic pKa: 7.51 | CX LogP: -0.49 | CX LogD: -0.61 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.52 | Np Likeness Score: -0.38 |
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):