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ID: ALA243229
Max Phase: Preclinical
Molecular Formula: C26H32N4O3
Molecular Weight: 448.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)Oc1ccccc1N1CCN(C2CCC(N3C(=O)c4ccncc4C3=O)CC2)CC1
Standard InChI: InChI=1S/C26H32N4O3/c1-18(2)33-24-6-4-3-5-23(24)29-15-13-28(14-16-29)19-7-9-20(10-8-19)30-25(31)21-11-12-27-17-22(21)26(30)32/h3-6,11-12,17-20H,7-10,13-16H2,1-2H3
Standard InChI Key: TVYZZMXYQYLCHO-UHFFFAOYSA-N
Associated Targets(Human)
Alpha-1a adrenergic receptor 8359 Activities
Alpha-1b adrenergic receptor 2912 Activities
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Alpha-1d adrenergic receptor 4171 Activities
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Adrenergic receptors; alpha-1 A & B 290 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: 448.57 | Molecular Weight (Monoisotopic): 448.2474 | AlogP: 3.60 | #Rotatable Bonds: 5 |
| Polar Surface Area: 65.98 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.34 | CX LogP: 3.17 | CX LogD: 2.19 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.65 | Np Likeness Score: -1.02 |
References
| 1. Li S, Chiu G, Pulito VL, Liu J, Connolly PJ, Middleton SA.. (2007) 1-Arylpiperazinyl-4-cyclohexylamine derived isoindole-1,3-diones as potent and selective alpha-1a/1d adrenergic receptor ligands., 17 (6): [PMID:17254786] [10.1016/j.bmcl.2006.12.111] |
Source
Source(1):