| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA37215
Max Phase: Preclinical
Molecular Formula: C24H24F2N2O
Molecular Weight: 394.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CCCN1C2CCCC1c1c([nH]c3ccc(F)cc13)C2)c1ccc(F)cc1
Standard InChI: InChI=1S/C24H24F2N2O/c25-16-8-6-15(7-9-16)23(29)5-2-12-28-18-3-1-4-22(28)24-19-13-17(26)10-11-20(19)27-21(24)14-18/h6-11,13,18,22,27H,1-5,12,14H2
Standard InChI Key: PRRYXSCMVWFRHJ-UHFFFAOYSA-N
Associated Targets(non-human)
Serotonin 2 (5-HT2) receptor 200 Activities
Dopamine D2 receptor 7893 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Dopamine D2 receptor 252 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 |
|---|
Properties
| Molecular Weight: 394.47 | Molecular Weight (Monoisotopic): 394.1857 | AlogP: 5.56 | #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: 6.72 | CX LogP: 4.76 | CX LogD: 4.67 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.58 | Np Likeness Score: -0.67 |
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] |
Source
Source(1):