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ID: ALA3609356
Max Phase: Preclinical
Molecular Formula: C24H29N3
Molecular Weight: 359.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc2c(c1)CCN2CCCN1CCC(c2c[nH]c3ccccc23)CC1
Standard InChI: InChI=1S/C24H29N3/c1-4-9-24-20(6-1)12-17-27(24)14-5-13-26-15-10-19(11-16-26)22-18-25-23-8-3-2-7-21(22)23/h1-4,6-9,18-19,25H,5,10-17H2
Standard InChI Key: MFDYWYJOGOJHIF-UHFFFAOYSA-N
Associated Targets(non-human)
Alpha-1b adrenergic receptor 2470 Activities
Alpha-1a adrenergic receptor 3346 Activities
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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 |
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Properties
| Molecular Weight: 359.52 | Molecular Weight (Monoisotopic): 359.2361 | AlogP: 4.80 | #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: 9.43 | CX LogP: 4.57 | CX LogD: 2.55 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.71 | Np Likeness Score: -0.92 |
References
| 1. Hayashi R, Ohmori E, Moriwaki M, Kumagai H, Isogaya M.. (2015) Indolylpiperidine derivatives as potent and selective α1B adrenoceptor antagonists., 25 (18): [PMID:26238322] [10.1016/j.bmcl.2015.07.046] |
Source
Source(1):