ID: ALA103779
Max Phase: Preclinical
Molecular Formula: C12H19NO2
Molecular Weight: 209.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(OC)c(CCN(C)C)c1
Standard InChI: InChI=1S/C12H19NO2/c1-13(2)8-7-10-9-11(14-3)5-6-12(10)15-4/h5-6,9H,7-8H2,1-4H3
Standard InChI Key: FLGXFZDJPYGBNA-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 209.29 | Molecular Weight (Monoisotopic): 209.1416 | AlogP: 1.81 | #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: 8.92 | CX LogP: 1.89 | CX LogD: 0.36 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.74 | Np Likeness Score: -0.32 |
| 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] |
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