| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA36645
Max Phase: Preclinical
Molecular Formula: C23H23FN2O
Molecular Weight: 362.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CCCN1C2CCC1c1c([nH]c3ccccc13)C2)c1ccc(F)cc1
Standard InChI: InChI=1S/C23H23FN2O/c24-16-9-7-15(8-10-16)22(27)6-3-13-26-17-11-12-21(26)23-18-4-1-2-5-19(18)25-20(23)14-17/h1-2,4-5,7-10,17,21,25H,3,6,11-14H2
Standard InChI Key: CEDSKJUGADVONS-UHFFFAOYSA-N
Associated Targets(Human)
Sigma opioid receptor 6358 Activities
Associated Targets(non-human)
Serotonin 2 (5-HT2) receptor 200 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Dopamine D2 receptor 7893 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
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: 362.45 | Molecular Weight (Monoisotopic): 362.1794 | AlogP: 5.03 | #Rotatable Bonds: 5 |
| Polar Surface Area: 36.10 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 7.47 | CX LogP: 4.17 | CX LogD: 3.83 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.65 | Np Likeness Score: -0.69 |
References
| 1. Mewshaw RE, Silverman LS, Mathew RM, Kaiser C, Sherrill RG, Cheng M, Tiffany CW, Karbon EW, Bailey MA, Borosky SA.. (1993) Bridged gamma-carbolines and derivatives possessing selective and combined affinity for 5-HT2 and D2 receptors., 36 (10): [PMID:8496917] [10.1021/jm00062a023] |
| 2. Mewshaw RE, Sherrill RG, Mathew RM, Kaiser C, Bailey MA, Karbon EW.. (1993) Synthesis and in vitro evaluation of 5,6,7,8,9,10-hexahydro-7,10-iminocyclohept[b]indoles: high-affinity ligands for the N,N'-di-o-tolylguanidine-labeled sigma binding site., 36 (3): [PMID:8426363] [10.1021/jm00055a005] |
Source
Source(1):