| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA234408
Max Phase: Preclinical
Molecular Formula: C25H34N4O5S
Molecular Weight: 502.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)Oc1ccccc1N1CCN(C2CCC(NS(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)CC1
Standard InChI: InChI=1S/C25H34N4O5S/c1-19(2)34-24-9-5-3-7-22(24)28-17-15-27(16-18-28)21-13-11-20(12-14-21)26-35(32,33)25-10-6-4-8-23(25)29(30)31/h3-10,19-21,26H,11-18H2,1-2H3
Standard InChI Key: HEEKUWDLPPDKMK-UHFFFAOYSA-N
Associated Targets(Human)
Adrenergic receptors; alpha-1 A & B 290 Activities
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: 502.64 | Molecular Weight (Monoisotopic): 502.2250 | AlogP: 3.79 | #Rotatable Bonds: 8 |
| Polar Surface Area: 105.02 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.62 | CX Basic pKa: 7.78 | CX LogP: 3.89 | CX LogD: 3.61 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.43 | Np Likeness Score: -1.64 |
References
| 1. Chiu G, Li S, Connolly PJ, Pulito V, Liu J, Middleton SA.. (2007) (Arylpiperazinyl)cyclohexylsufonamides: discovery of alpha(1a/1d)-selective adrenergic receptor antagonists for the treatment of Benign Prostatic Hyperplasia/Lower Urinary Tract Symptoms (BPH/LUTS)., 17 (12): [PMID:17452102] [10.1016/j.bmcl.2007.04.008] |
Source
Source(1):