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ID: ALA1259232
Max Phase: Preclinical
Molecular Formula: C23H26N4S
Molecular Weight: 390.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCN(C2Cc3ccccc3Sc3ccc(-c4ccn(C)n4)cc32)CC1
Standard InChI: InChI=1S/C23H26N4S/c1-25-11-13-27(14-12-25)21-16-18-5-3-4-6-22(18)28-23-8-7-17(15-19(21)23)20-9-10-26(2)24-20/h3-10,15,21H,11-14,16H2,1-2H3
Standard InChI Key: WASDQAJQWQDOQW-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: 390.56 | Molecular Weight (Monoisotopic): 390.1878 | AlogP: 4.08 | #Rotatable Bonds: 2 |
| Polar Surface Area: 24.30 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.05 | CX LogP: 4.51 | CX LogD: 3.77 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.66 | Np Likeness Score: -0.98 |
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):