| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3133301
Max Phase: Preclinical
Molecular Formula: C17H27NO2
Molecular Weight: 277.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: [3H]C([3H])([3H])Oc1ccc(C(CN(C([3H])([3H])[3H])C([3H])([3H])[3H])C2(O)CCCCC2)cc1
Standard InChI: InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3/i1T3,2T3,3T3
Standard InChI Key: PNVNVHUZROJLTJ-HCMTUZIUSA-N
Associated Targets(Human)
Homo sapiens 32628 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 277.41 | Molecular Weight (Monoisotopic): 277.2042 | AlogP: 3.04 | #Rotatable Bonds: 5 |
| Polar Surface Area: 32.70 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.91 | CX LogP: 2.74 | CX LogD: 1.22 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.90 | Np Likeness Score: 0.13 |
References
| 1. Stepan AF, Mascitti V, Beaumont K, Kalgutkar AS. (2013) Metabolism-guided drug design, 4 (4): [10.1039/C2MD20317K] |
Source
Source(1):