| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3350990
Max Phase: Preclinical
Molecular Formula: C14H22INO3
Molecular Weight: 252.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2c(c(O)c1OC)[C@H](C)[N+](C)(C)CC2.[I-]
Standard InChI: InChI=1S/C14H21NO3.HI/c1-9-12-10(6-7-15(9,2)3)8-11(17-4)14(18-5)13(12)16;/h8-9H,6-7H2,1-5H3;1H/t9-;/m0./s1
Standard InChI Key: NFBJYSPWGHNCBM-FVGYRXGTSA-N
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: 252.33 | Molecular Weight (Monoisotopic): 252.1594 | AlogP: 2.10 | #Rotatable Bonds: 2 |
| Polar Surface Area: 38.69 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.32 | CX Basic pKa: | CX LogP: -2.41 | CX LogD: -1.97 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.82 | Np Likeness Score: 1.53 |
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):