| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA535838
Max Phase: Preclinical
Molecular Formula: C20H32Cl2N4O
Molecular Weight: 342.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.Cl.Oc1nc2ccccc2n1C1CCN(CCCN2CCCCC2)CC1
Standard InChI: InChI=1S/C20H30N4O.2ClH/c25-20-21-18-7-2-3-8-19(18)24(20)17-9-15-23(16-10-17)14-6-13-22-11-4-1-5-12-22;;/h2-3,7-8,17H,1,4-6,9-16H2,(H,21,25);2*1H
Standard InChI Key: GPAHIWMBRAVKLH-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: 342.49 | Molecular Weight (Monoisotopic): 342.2420 | AlogP: 3.25 | #Rotatable Bonds: 5 |
| Polar Surface Area: 44.53 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.68 | CX Basic pKa: 9.60 | CX LogP: 2.82 | CX LogD: 0.38 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.91 | Np Likeness Score: -1.19 |
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):