| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
2,3,7-Trimethylindole
ID: ALA5287208
Chembl Id: CHEMBL5287208
Max Phase: Preclinical
Molecular Formula: C11H13N
Molecular Weight: 159.23
Associated Items:
Names and Identifiers
Canonical SMILES: Cc1[nH]c2c(C)cccc2c1C
Standard InChI: InChI=1S/C11H13N/c1-7-5-4-6-10-8(2)9(3)12-11(7)10/h4-6,12H,1-3H3
Standard InChI Key: USKKDNORVCJALM-UHFFFAOYSA-N
Alternative Forms
Associated Targets(Human)
AHR Tclin Aryl hydrocarbon receptor (1071 Activities)
Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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 |
|---|
Calculated Properties
| Molecular Weight: 159.23 | Molecular Weight (Monoisotopic): 159.1048 | AlogP: 3.09 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 15.79 | Molecular Species: NEUTRAL | HBA: ┄ | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 1 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.30 | CX LogD: 3.30 |
| Aromatic Rings: 2 | Heavy Atoms: 12 | QED Weighted: 0.61 | Np Likeness Score: -1.14 |
References
| 1. Lin L, Dai Y, Xia Y.. (2022) An overview of aryl hydrocarbon receptor ligands in the Last two decades (2002-2022): A medicinal chemistry perspective., 244 [PMID:36274276] [10.1016/j.ejmech.2022.114845] |
Source
Source(1):