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ID: ALA243692
Max Phase: Preclinical
Molecular Formula: C27H31Cl2N3O3
Molecular Weight: 516.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)Oc1ccccc1N1CCN(C2CCC(N3C(=O)c4cc(Cl)c(Cl)cc4C3=O)CC2)CC1
Standard InChI: InChI=1S/C27H31Cl2N3O3/c1-17(2)35-25-6-4-3-5-24(25)31-13-11-30(12-14-31)18-7-9-19(10-8-18)32-26(33)20-15-22(28)23(29)16-21(20)27(32)34/h3-6,15-19H,7-14H2,1-2H3
Standard InChI Key: ZQQZHUBFRBFZEF-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: 516.47 | Molecular Weight (Monoisotopic): 515.1742 | AlogP: 5.51 | #Rotatable Bonds: 5 |
| Polar Surface Area: 53.09 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 8.34 | CX LogP: 5.60 | CX LogD: 4.62 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.49 | Np Likeness Score: -0.98 |
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):