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ID: ALA181898
Max Phase: Preclinical
Molecular Formula: C20H21F3N4O
Molecular Weight: 390.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1nc2cc(CCN3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc2[nH]1
Standard InChI: InChI=1S/C20H21F3N4O/c21-20(22,23)15-2-1-3-16(13-15)27-10-8-26(9-11-27)7-6-14-4-5-17-18(12-14)25-19(28)24-17/h1-5,12-13H,6-11H2,(H2,24,25,28)
Standard InChI Key: RRVTXZNXVUUSMV-UHFFFAOYSA-N
Associated Targets(Human)
Dopamine D2 receptor 23596 Activities
Serotonin 1a (5-HT1a) receptor 14969 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 390.41 | Molecular Weight (Monoisotopic): 390.1667 | AlogP: 3.65 | #Rotatable Bonds: 4 |
| Polar Surface Area: 55.39 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.47 | CX Basic pKa: 8.17 | CX LogP: 4.30 | CX LogD: 3.63 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.71 | Np Likeness Score: -1.57 |
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] |
Source
Source(1):