| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA539601
Max Phase: Preclinical
Molecular Formula: C21H32Cl2FN3
Molecular Weight: 343.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.Cl.Fc1ccc2[nH]cc(C3CCN(CCCN4CCCCC4)CC3)c2c1
Standard InChI: InChI=1S/C21H30FN3.2ClH/c22-18-5-6-21-19(15-18)20(16-23-21)17-7-13-25(14-8-17)12-4-11-24-9-2-1-3-10-24;;/h5-6,15-17,23H,1-4,7-14H2;2*1H
Standard InChI Key: ZYNFHHUKQNDRHS-UHFFFAOYSA-N
Associated Targets(non-human)
Alpha adrenergic receptor 1A and 1B 134 Activities
Alpha-1b adrenergic receptor 2470 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Alpha-1a adrenergic receptor 3346 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 343.49 | Molecular Weight (Monoisotopic): 343.2424 | AlogP: 4.36 | #Rotatable Bonds: 5 |
| Polar Surface Area: 22.27 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.70 | CX LogP: 3.63 | CX LogD: 1.02 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.87 | Np Likeness Score: -1.09 |
References
| 1. Hayashi R, Ohmori E, Isogaya M, Moriwaki M, Kumagai H.. (2006) Design and synthesis of selective alpha1B adrenoceptor antagonists., 16 (15): [PMID:16723224] [10.1016/j.bmcl.2006.05.002] |
Source
Source(1):