| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA538990
Max Phase: Preclinical
Molecular Formula: C17H19ClF2N2
Molecular Weight: 288.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.Fc1ccc(N(c2ccc(F)cc2)C2CCNCC2)cc1
Standard InChI: InChI=1S/C17H18F2N2.ClH/c18-13-1-5-15(6-2-13)21(17-9-11-20-12-10-17)16-7-3-14(19)4-8-16;/h1-8,17,20H,9-12H2;1H
Standard InChI Key: GVFPNVADSOWHCE-UHFFFAOYSA-N
Associated Targets(non-human)
Dopamine receptor 1304 Activities
Rattus norvegicus 775804 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 |
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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: 288.34 | Molecular Weight (Monoisotopic): 288.1438 | AlogP: 3.85 | #Rotatable Bonds: 3 |
| Polar Surface Area: 15.27 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.78 | CX LogP: 3.57 | CX LogD: 1.24 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.92 | Np Likeness Score: -0.59 |
References
| 1. Sarges R, Howard HR, Donahue KM, Welch WM, Dominy BW, Weissman A, Koe BK, Bordner J.. (1986) Neuroleptic activity of chiral trans-hexahydro-gamma-carbolines., 29 (1): [PMID:3941416] [10.1021/jm00151a002] |
Source
Source(1):