| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5194110
Max Phase: Preclinical
Molecular Formula: C13H17N
Molecular Weight: 187.29
Associated Items:
Representations
Canonical SMILES: C#CCN([11CH3])[C@H](C)Cc1ccccc1
Standard InChI: InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/t12-/m1/s1/i3-1
Standard InChI Key: MEZLKOACVSPNER-BOGPEQETSA-N
Associated Targets(non-human)
Monoamine oxidase B 2209 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 187.29 | Molecular Weight (Monoisotopic): 187.1361 | AlogP: 2.18 | #Rotatable Bonds: 4 |
| Polar Surface Area: 3.24 | Molecular Species: BASE | HBA: 1 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.67 | CX LogP: 2.85 | CX LogD: 1.55 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.65 | Np Likeness Score: -0.95 |
References
| 1. Chen Z, Haider A, Chen J, Xiao Z, Gobbi L, Honer M, Grether U, Arnold SE, Josephson L, Liang SH.. (2021) The Repertoire of Small-Molecule PET Probes for Neuroinflammation Imaging: Challenges and Opportunities beyond TSPO., 64 (24.0): [PMID:34905377] [10.1021/acs.jmedchem.1c01571] |
Source
Source(1):