| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA20167
Max Phase: Preclinical
Molecular Formula: C13H18N2
Molecular Weight: 202.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cccc2c(CCN(C)C)c[nH]c12
Standard InChI: InChI=1S/C13H18N2/c1-10-5-4-6-12-11(7-8-15(2)3)9-14-13(10)12/h4-6,9,14H,7-8H2,1-3H3
Standard InChI Key: PQSFTUCFMWBITK-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: 202.30 | Molecular Weight (Monoisotopic): 202.1470 | AlogP: 2.58 | #Rotatable Bonds: 3 |
| Polar Surface Area: 19.03 | Molecular Species: BASE | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.59 | CX LogP: 2.82 | CX LogD: 0.64 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.81 | Np Likeness Score: -0.46 |
References
| 1. Glennon RA, Schubert E, Jacyno JM, Rosecrans JA.. (1980) Studies on several 7-substituted N,N-dimethyltryptamines., 23 (11): [PMID:6779006] [10.1021/jm00185a014] |
| 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):