| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA538242
Max Phase: Preclinical
Molecular Formula: C26H26ClF2N3O2
Molecular Weight: 449.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.O=C(Nc1ccccc1)OCCN1CC[C@H]2[C@H](C1)c1cc(F)ccc1N2c1ccc(F)cc1
Standard InChI: InChI=1S/C26H25F2N3O2.ClH/c27-18-6-9-21(10-7-18)31-24-11-8-19(28)16-22(24)23-17-30(13-12-25(23)31)14-15-33-26(32)29-20-4-2-1-3-5-20;/h1-11,16,23,25H,12-15,17H2,(H,29,32);1H/t23-,25+;/m1./s1
Standard InChI Key: LZIXFYUNFGQDSI-BUDDBBPTSA-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: 449.50 | Molecular Weight (Monoisotopic): 449.1915 | AlogP: 5.52 | #Rotatable Bonds: 5 |
| Polar Surface Area: 44.81 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.04 | CX Basic pKa: 7.22 | CX LogP: 5.25 | CX LogD: 5.03 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.56 | Np Likeness Score: -1.30 |
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):