ID: ALA3277224
Max Phase: Preclinical
Molecular Formula: C13H21NO2
Molecular Weight: 223.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(OC)c(CCCN(C)C)c1
Standard InChI: InChI=1S/C13H21NO2/c1-14(2)9-5-6-11-10-12(15-3)7-8-13(11)16-4/h7-8,10H,5-6,9H2,1-4H3
Standard InChI Key: QFTGOESDVVPZHW-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: 223.32 | Molecular Weight (Monoisotopic): 223.1572 | AlogP: 2.20 | #Rotatable Bonds: 6 |
| 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: 9.54 | CX LogP: 2.33 | CX LogD: 0.20 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.74 | Np Likeness Score: -0.50 |
| 1. 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(1):
