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ID: ALA3966468
Max Phase: Preclinical
Molecular Formula: C14H18N2O2
Molecular Weight: 246.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CCNC(=O)C(=O)Nc1ccc(C(C)C)cc1
Standard InChI: InChI=1S/C14H18N2O2/c1-4-9-15-13(17)14(18)16-12-7-5-11(6-8-12)10(2)3/h4-8,10H,1,9H2,2-3H3,(H,15,17)(H,16,18)
Standard InChI Key: ACZVGOOILVCJTJ-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: 246.31 | Molecular Weight (Monoisotopic): 246.1368 | AlogP: 2.05 | #Rotatable Bonds: 4 |
| Polar Surface Area: 58.20 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.42 | CX Basic pKa: | CX LogP: 2.56 | CX LogD: 2.56 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.63 | Np Likeness Score: -1.54 |
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):