| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3609359
Max Phase: Preclinical
Molecular Formula: C25H31N3
Molecular Weight: 373.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc2c(c1)CCN(CCCN1CCC(c3c[nH]c4ccccc34)CC1)C2
Standard InChI: InChI=1S/C25H31N3/c1-2-7-22-19-28(17-10-20(22)6-1)14-5-13-27-15-11-21(12-16-27)24-18-26-25-9-4-3-8-23(24)25/h1-4,6-9,18,21,26H,5,10-17,19H2
Standard InChI Key: ZHWKHPROAGMAEB-UHFFFAOYSA-N
Associated Targets(non-human)
Alpha-1b adrenergic receptor 2470 Activities
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 |
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Properties
| Molecular Weight: 373.54 | Molecular Weight (Monoisotopic): 373.2518 | 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: 9.52 | CX LogP: 4.40 | CX LogD: 2.17 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.69 | Np Likeness Score: -0.74 |
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):