| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA553243
Max Phase: Preclinical
Molecular Formula: C25H29ClF2N4O2
Molecular Weight: 454.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.O=C1CNC(=O)N1CCCCCN1CC[C@@H]2c3cc(F)ccc3N(c3ccc(F)cc3)[C@H]2C1
Standard InChI: InChI=1S/C25H28F2N4O2.ClH/c26-17-4-7-19(8-5-17)31-22-9-6-18(27)14-21(22)20-10-13-29(16-23(20)31)11-2-1-3-12-30-24(32)15-28-25(30)33;/h4-9,14,20,23H,1-3,10-13,15-16H2,(H,28,33);1H/t20-,23+;/m1./s1
Standard InChI Key: YHKRWKWFTXFBBS-ZOLWKPHLSA-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: 454.52 | Molecular Weight (Monoisotopic): 454.2180 | AlogP: 4.00 | #Rotatable Bonds: 7 |
| Polar Surface Area: 55.89 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.38 | CX Basic pKa: 9.40 | CX LogP: 3.56 | CX LogD: 1.57 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.51 | Np Likeness Score: -1.07 |
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):