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ID: ALA1259158
Max Phase: Preclinical
Molecular Formula: C25H33N3OS
Molecular Weight: 423.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCN(C2Cc3ccccc3Sc3ccc(CNC(=O)C(C)(C)C)cc32)CC1
Standard InChI: InChI=1S/C25H33N3OS/c1-25(2,3)24(29)26-17-18-9-10-23-20(15-18)21(28-13-11-27(4)12-14-28)16-19-7-5-6-8-22(19)30-23/h5-10,15,21H,11-14,16-17H2,1-4H3,(H,26,29)
Standard InChI Key: CKLAPTDGXNWXQT-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: 423.63 | Molecular Weight (Monoisotopic): 423.2344 | AlogP: 4.34 | #Rotatable Bonds: 3 |
| Polar Surface Area: 35.58 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.03 | CX LogP: 4.79 | CX LogD: 4.08 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.80 | Np Likeness Score: -0.74 |
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):