| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3350991
Max Phase: Preclinical
Molecular Formula: C15H24INO3
Molecular Weight: 266.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2c(c(OC)c1OC)[C@H](C)[N+](C)(C)CC2.[I-]
Standard InChI: InChI=1S/C15H24NO3.HI/c1-10-13-11(7-8-16(10,2)3)9-12(17-4)14(18-5)15(13)19-6;/h9-10H,7-8H2,1-6H3;1H/q+1;/p-1/t10-;/m0./s1
Standard InChI Key: MECXRBQAKVMSHK-PPHPATTJSA-M
Associated Targets(non-human)
Phaseolus vulgaris 518 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: 266.36 | Molecular Weight (Monoisotopic): 266.1751 | AlogP: 2.41 | #Rotatable Bonds: 3 |
| Polar Surface Area: 27.69 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -2.26 | CX LogD: -2.26 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.79 | Np Likeness Score: 1.17 |
References
| 1. Mandava NB, Kapadia GJ, Worley JF. (1981) Inhibition of Plant Growth by Phenethylamines and Tetrahydroisoquinolines, 44 (1): [10.1021/np50013a017] |
Source
Source(1):