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ID: ALA1259097
Max Phase: Preclinical
Molecular Formula: C27H30N2S
Molecular Weight: 414.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cccc(C)c1-c1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2
Standard InChI: InChI=1S/C27H30N2S/c1-19-7-6-8-20(2)27(19)22-11-12-26-23(17-22)24(29-15-13-28(3)14-16-29)18-21-9-4-5-10-25(21)30-26/h4-12,17,24H,13-16,18H2,1-3H3
Standard InChI Key: KQRHCJXCCFJNQW-UHFFFAOYSA-N
Associated Targets(Human)
Dopamine D2 receptor 23596 Activities
Associated Targets(non-human)
Alpha-1a adrenergic receptor 303 Activities
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Alpha-1b adrenergic receptor 201 Activities
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Alpha-1d adrenergic receptor 1475 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: 414.62 | Molecular Weight (Monoisotopic): 414.2130 | AlogP: 5.97 | #Rotatable Bonds: 2 |
| Polar Surface Area: 6.48 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.24 | CX LogP: 6.72 | CX LogD: 5.83 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.51 | Np Likeness Score: -0.25 |
References
| 1. Kristensen JL, Püschl A, Jensen M, Risgaard R, Christoffersen CT, Bang-Andersen B, Balle T.. (2010) Exploring the neuroleptic substituent in octoclothepin: potential ligands for positron emission tomography with subnanomolar affinity for α(1)-adrenoceptors., 53 (19): [PMID:20857909] [10.1021/jm100652h] |
Source
Source(1):