| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1259217
Max Phase: Preclinical
Molecular Formula: C21H24N6S
Molecular Weight: 392.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCN(C2Cc3ccccc3Sc3ccc(-c4nnnn4C)cc32)CC1
Standard InChI: InChI=1S/C21H24N6S/c1-25-9-11-27(12-10-25)18-14-15-5-3-4-6-19(15)28-20-8-7-16(13-17(18)20)21-22-23-24-26(21)2/h3-8,13,18H,9-12,14H2,1-2H3
Standard InChI Key: NHCPMAKOQMYGRA-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: 392.53 | Molecular Weight (Monoisotopic): 392.1783 | AlogP: 2.87 | #Rotatable Bonds: 2 |
| Polar Surface Area: 50.08 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.98 | CX LogP: 3.45 | CX LogD: 2.77 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.67 | Np Likeness Score: -1.23 |
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):