| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4797460
Max Phase: Preclinical
Molecular Formula: C26H33N3O3
Molecular Weight: 435.57
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccccc1N1CCN(CCCn2cc(CCCC(=O)O)c3ccccc32)CC1
Standard InChI: InChI=1S/C26H33N3O3/c1-32-25-12-5-4-11-24(25)28-18-16-27(17-19-28)14-7-15-29-20-21(8-6-13-26(30)31)22-9-2-3-10-23(22)29/h2-5,9-12,20H,6-8,13-19H2,1H3,(H,30,31)
Standard InChI Key: WYKAGKFOYGISHK-UHFFFAOYSA-N
Associated Targets(Human)
Alpha-1a adrenergic receptor 8359 Activities
Alpha-1b adrenergic receptor 2912 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Alpha-1d adrenergic receptor 4171 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 435.57 | Molecular Weight (Monoisotopic): 435.2522 | AlogP: 4.27 | #Rotatable Bonds: 10 |
| Polar Surface Area: 57.94 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.45 | CX Basic pKa: 8.30 | CX LogP: 1.77 | CX LogD: 1.74 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.52 | Np Likeness Score: -1.09 |
References
| 1. Zeng LY,Yang F,Chen K,Zeng Y,Jiang Z,Liu S,Xi B. (2020) The one-pot synthesis of butyl-1H-indol-3-alkylcarboxylic acid derivatives in ionic liquid as potent dual-acting agent for management of BPH., 205 [PMID:32949920] [10.1016/j.ejmech.2020.112616] |
Source
Source(1):