| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA234409
Max Phase: Preclinical
Molecular Formula: C25H34FN3O3S
Molecular Weight: 475.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)Oc1ccccc1N1CCN(C2CCC(NS(=O)(=O)c3cccc(F)c3)CC2)CC1
Standard InChI: InChI=1S/C25H34FN3O3S/c1-19(2)32-25-9-4-3-8-24(25)29-16-14-28(15-17-29)22-12-10-21(11-13-22)27-33(30,31)23-7-5-6-20(26)18-23/h3-9,18-19,21-22,27H,10-17H2,1-2H3
Standard InChI Key: IMBDRGLQGCAYLF-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: 475.63 | Molecular Weight (Monoisotopic): 475.2305 | AlogP: 4.02 | #Rotatable Bonds: 7 |
| Polar Surface Area: 61.88 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.36 | CX Basic pKa: 7.84 | CX LogP: 4.25 | CX LogD: 3.83 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.66 | Np Likeness Score: -1.79 |
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):