| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA539257
Max Phase: Preclinical
Molecular Formula: C18H19ClF2N2
Molecular Weight: 300.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCC2C(C1)c1cc(F)ccc1N2c1ccc(F)cc1.Cl
Standard InChI: InChI=1S/C18H18F2N2.ClH/c1-21-9-8-18-16(11-21)15-10-13(20)4-7-17(15)22(18)14-5-2-12(19)3-6-14;/h2-7,10,16,18H,8-9,11H2,1H3;1H
Standard InChI Key: GQJPBGNXQQATRW-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: 300.35 | Molecular Weight (Monoisotopic): 300.1438 | AlogP: 3.90 | #Rotatable Bonds: 1 |
| Polar Surface Area: 6.48 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.87 | CX LogP: 3.59 | CX LogD: 2.99 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.79 | Np Likeness Score: -0.99 |
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):