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ID: ALA3976665
Max Phase: Preclinical
Molecular Formula: C16H26N2O
Molecular Weight: 262.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)c1ccc(CN2CCN(CCO)CC2)cc1
Standard InChI: InChI=1S/C16H26N2O/c1-14(2)16-5-3-15(4-6-16)13-18-9-7-17(8-10-18)11-12-19/h3-6,14,19H,7-13H2,1-2H3
Standard InChI Key: GNYZZGGDDFSNFI-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: 262.40 | Molecular Weight (Monoisotopic): 262.2045 | AlogP: 1.92 | #Rotatable Bonds: 5 |
| Polar Surface Area: 26.71 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.84 | CX LogP: 2.32 | CX LogD: 1.74 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.88 | Np Likeness Score: -1.01 |
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):