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ID: ALA3966412
Max Phase: Preclinical
Molecular Formula: C15H24N6O2
Molecular Weight: 320.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCN(CCCn2cnc3c2c(=O)n(C)c(=O)n3C)CC1
Standard InChI: InChI=1S/C15H24N6O2/c1-17-7-9-20(10-8-17)5-4-6-21-11-16-13-12(21)14(22)19(3)15(23)18(13)2/h11H,4-10H2,1-3H3
Standard InChI Key: NMWISBMYGCCDLT-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: 320.40 | Molecular Weight (Monoisotopic): 320.1961 | AlogP: -0.93 | #Rotatable Bonds: 4 |
| Polar Surface Area: 68.30 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.17 | CX LogP: -0.62 | CX LogD: -1.46 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.73 | Np Likeness Score: -1.52 |
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):