| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA37131
Max Phase: Preclinical
Molecular Formula: C21H21FN2O2
Molecular Weight: 352.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CCCN1C2CCC1c1c([nH]c3ccc(F)cc13)C2)c1ccco1
Standard InChI: InChI=1S/C21H21FN2O2/c22-13-5-7-16-15(11-13)21-17(23-16)12-14-6-8-18(21)24(14)9-1-3-19(25)20-4-2-10-26-20/h2,4-5,7,10-11,14,18,23H,1,3,6,8-9,12H2
Standard InChI Key: HMWCSFUVGFNRSK-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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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: 352.41 | Molecular Weight (Monoisotopic): 352.1587 | AlogP: 4.62 | #Rotatable Bonds: 5 |
| Polar Surface Area: 49.24 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.58 | CX LogP: 3.23 | CX LogD: 3.17 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.68 | Np Likeness Score: -0.83 |
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):