| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3400586
Max Phase: Preclinical
Molecular Formula: C17H25N3O
Molecular Weight: 287.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccccc1N1CCN(CCN2CCCC2=O)CC1
Standard InChI: InChI=1S/C17H25N3O/c1-15-5-2-3-6-16(15)19-12-9-18(10-13-19)11-14-20-8-4-7-17(20)21/h2-3,5-6H,4,7-14H2,1H3
Standard InChI Key: BMZSTQHRTYXJDN-UHFFFAOYSA-N
Associated Targets(Human)
Adrenergic receptor alpha-1 948 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: 287.41 | Molecular Weight (Monoisotopic): 287.1998 | AlogP: 1.74 | #Rotatable Bonds: 4 |
| Polar Surface Area: 26.79 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.36 | CX LogP: 1.91 | CX LogD: 1.63 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.84 | Np Likeness Score: -1.64 |
References
| 1. Zaręba P, Dudek M, Lustyk K, Siwek A, Starowicz G, Bednarski M, Nowiński L, Raźny K, Sapa J, Malawska B, Kulig K.. (2015) α-Adrenoceptor antagonistic and hypotensive properties of novel arylpiperazine derivatives of pyrrolidin-2-one., 23 (9): [PMID:25813897] [10.1016/j.bmc.2015.03.009] |
Source
Source(1):