| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4792905
Max Phase: Preclinical
Molecular Formula: C27H35N3O3
Molecular Weight: 449.60
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccccc1N1CCN(CCCCn2cc(CCCC(=O)O)c3ccccc32)CC1
Standard InChI: InChI=1S/C27H35N3O3/c1-33-26-13-5-4-12-25(26)29-19-17-28(18-20-29)15-6-7-16-30-21-22(9-8-14-27(31)32)23-10-2-3-11-24(23)30/h2-5,10-13,21H,6-9,14-20H2,1H3,(H,31,32)
Standard InChI Key: YZCQTZCKJQJPLF-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 |
|---|
Huh-7 12904 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Caco-2 12174 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: 449.60 | Molecular Weight (Monoisotopic): 449.2678 | AlogP: 4.66 | #Rotatable Bonds: 11 |
| 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: 8.24 | CX LogP: 2.29 | CX LogD: 2.26 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.43 | Np Likeness Score: -1.06 |
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):