| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2236109
Max Phase: Preclinical
Molecular Formula: C23H32N4O5
Molecular Weight: 444.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)c1ccc(/N=N/c2ccc(C(=O)NCCOCCOCCOCCO)cc2)cc1
Standard InChI: InChI=1S/C23H32N4O5/c1-27(2)22-9-7-21(8-10-22)26-25-20-5-3-19(4-6-20)23(29)24-11-13-30-15-17-32-18-16-31-14-12-28/h3-10,28H,11-18H2,1-2H3,(H,24,29)/b26-25+
Standard InChI Key: JNQHPEGUFHQQLL-OCEACIFDSA-N
Associated Targets(Human)
Aryl hydrocarbon receptor 1071 Activities
Associated Targets(non-human)
Aryl hydrocarbon receptor 8 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 444.53 | Molecular Weight (Monoisotopic): 444.2373 | AlogP: 2.94 | #Rotatable Bonds: 15 |
| Polar Surface Area: 104.98 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.58 | CX LogP: 2.73 | CX LogD: 2.73 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.32 | Np Likeness Score: -0.92 |
References
| 1. Wang Y, Yang D, Chang A, Chan WK, Zhao B, Denison MS, Xue L. (2012) Synthesis of a ligandquencher conjugate for the ligand binding study of the aryl hydrocarbon receptor using a FRET assay, 21 (6): [10.1007/s00044-011-9575-7] |
Source
Source(1):