| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA103436
Max Phase: Preclinical
Molecular Formula: C13H21NO2
Molecular Weight: 223.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(OC)c(CC(C)N(C)C)c1
Standard InChI: InChI=1S/C13H21NO2/c1-10(14(2)3)8-11-9-12(15-4)6-7-13(11)16-5/h6-7,9-10H,8H2,1-5H3
Standard InChI Key: AZSJYUNXTSRXEI-UHFFFAOYSA-N
Associated Targets(non-human)
Htr3a Serotonin (5-HT) receptor (353 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: 223.32 | Molecular Weight (Monoisotopic): 223.1572 | AlogP: 2.20 | #Rotatable Bonds: 5 |
| Polar Surface Area: 21.70 | Molecular Species: BASE | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.20 | CX LogP: 2.30 | CX LogD: 0.50 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.76 | Np Likeness Score: -0.36 |
References
| 1. Glennon RA, Liebowitz SM, Anderson GM.. (1980) Serotonin receptor affinities of psychoactive phenalkylamine analogues., 23 (3): [PMID:7365744] [10.1021/jm00177a017] |
| 2. Glennon RA, Liebowitz SM, Mack EC.. (1978) Serotonin receptor binding affinities of several hallucinogenic phenylalkylamine and N,N-dimethyltryptamine analogues., 21 (8): [PMID:278843] [10.1021/jm00206a022] |
Source
Source(1):