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ID: ALA3908138
Max Phase: Preclinical
Molecular Formula: C11H15N3O2
Molecular Weight: 221.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1cccc(CN2CCNCC2)c1
Standard InChI: InChI=1S/C11H15N3O2/c15-14(16)11-3-1-2-10(8-11)9-13-6-4-12-5-7-13/h1-3,8,12H,4-7,9H2
Standard InChI Key: NPEYPFYIBGIHQW-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: 221.26 | Molecular Weight (Monoisotopic): 221.1164 | AlogP: 1.00 | #Rotatable Bonds: 3 |
| Polar Surface Area: 58.41 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.21 | CX LogP: 1.32 | CX LogD: -0.49 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.61 | Np Likeness Score: -1.92 |
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):