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ID: ALA3678079
Max Phase: Preclinical
Molecular Formula: C17H28N2O2
Molecular Weight: 292.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCOc1cccc(CCNC(C)C(=O)N(C)C)c1
Standard InChI: InChI=1S/C17H28N2O2/c1-5-6-12-21-16-9-7-8-15(13-16)10-11-18-14(2)17(20)19(3)4/h7-9,13-14,18H,5-6,10-12H2,1-4H3
Standard InChI Key: UGYMDVZYADOSEF-UHFFFAOYSA-N
Associated Targets(Human)
Cytochrome P450 2D6 33882 Activities
Associated Targets(non-human)
Monoamine oxidase B 2209 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: 292.42 | Molecular Weight (Monoisotopic): 292.2151 | AlogP: 2.47 | #Rotatable Bonds: 9 |
| Polar Surface Area: 41.57 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.73 | CX LogP: 2.67 | CX LogD: 1.33 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.71 | Np Likeness Score: -0.86 |
References
| 1. (2015) Substituted 2-[2-(phenyl) ethylamino] alkaneamide derivatives and their use as sodium and/or calcium channel modulators, |
| 2. (2016) Fluorinated arylalkylaminocarboxamide derivatives, |
Source
Source(1):