| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4797051
Max Phase: Preclinical
Molecular Formula: C26H32ClN3O2
Molecular Weight: 454.01
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)CCCc1cn(CCCCN2CCN(c3ccccc3Cl)CC2)c2ccccc12
Standard InChI: InChI=1S/C26H32ClN3O2/c27-23-10-2-4-12-25(23)29-18-16-28(17-19-29)14-5-6-15-30-20-21(8-7-13-26(31)32)22-9-1-3-11-24(22)30/h1-4,9-12,20H,5-8,13-19H2,(H,31,32)
Standard InChI Key: MCZZODFVQRRXCY-UHFFFAOYSA-N
Associated Targets(Human)
Alpha-1a adrenergic receptor 8359 Activities
Alpha-1b adrenergic receptor 2912 Activities
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Alpha-1d adrenergic receptor 4171 Activities
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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 |
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Properties
| Molecular Weight: 454.01 | Molecular Weight (Monoisotopic): 453.2183 | AlogP: 5.30 | #Rotatable Bonds: 10 |
| Polar Surface Area: 48.71 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.45 | CX Basic pKa: 7.76 | CX LogP: 3.12 | CX LogD: 3.00 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.42 | Np Likeness Score: -1.25 |
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):