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ID: ALA3609358
Max Phase: Preclinical
Molecular Formula: C27H35N3
Molecular Weight: 401.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc(C2CCN(CCCN3CCC(c4c[nH]c5ccccc45)CC3)CC2)cc1
Standard InChI: InChI=1S/C27H35N3/c1-2-7-22(8-3-1)23-11-17-29(18-12-23)15-6-16-30-19-13-24(14-20-30)26-21-28-27-10-5-4-9-25(26)27/h1-5,7-10,21,23-24,28H,6,11-20H2
Standard InChI Key: ISYLIFCBVIUBEZ-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 |
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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: 401.60 | Molecular Weight (Monoisotopic): 401.2831 | AlogP: 5.62 | #Rotatable Bonds: 6 |
| Polar Surface Area: 22.27 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.70 | CX LogP: 4.91 | CX LogD: 2.31 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.58 | Np Likeness Score: -0.52 |
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):