| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA185436
Max Phase: Preclinical
Molecular Formula: C25H26N4
Molecular Weight: 382.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc(-c2nc3cc(CCN4CCN(c5ccccc5)CC4)ccc3[nH]2)cc1
Standard InChI: InChI=1S/C25H26N4/c1-3-7-21(8-4-1)25-26-23-12-11-20(19-24(23)27-25)13-14-28-15-17-29(18-16-28)22-9-5-2-6-10-22/h1-12,19H,13-18H2,(H,26,27)
Standard InChI Key: LCOXKZYCBKEFQL-UHFFFAOYSA-N
Associated Targets(Human)
Dopamine D2 receptor 23596 Activities
Serotonin 1a (5-HT1a) receptor 14969 Activities
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Serotonin 2a (5-HT2a) receptor 14758 Activities
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Dopamine D2 receptor and serotonin 2a receptor 120 Activities
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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: 382.51 | Molecular Weight (Monoisotopic): 382.2157 | AlogP: 4.59 | #Rotatable Bonds: 5 |
| Polar Surface Area: 35.16 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.70 | CX Basic pKa: 8.31 | CX LogP: 5.25 | CX LogD: 4.29 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.55 | Np Likeness Score: -1.32 |
References
| 1. Tomić M, Kundaković M, Butorović B, Janać B, Andrić D, Roglić G, Ignjatović D, Kostić-Rajacić S.. (2004) Pharmacological evaluation of selected arylpiperazines with atypical antipsychotic potential., 14 (16): [PMID:15261283] [10.1016/j.bmcl.2004.06.005] |
| 2. Jain ZJ, Kankate RS, Chaudhari BN, Kakad RD. (2013) Action of benzimidazolo-piperazinyl derivatives on dopamine receptors, 22 (2): [10.1007/s00044-012-0055-5] |
Source
Source(1):