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ID: ALA184770
Max Phase: Preclinical
Molecular Formula: C20H25N5
Molecular Weight: 335.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cccc(N2CCN(CCc3ccc4[nH]nnc4c3)CC2)c1C
Standard InChI: InChI=1S/C20H25N5/c1-15-4-3-5-20(16(15)2)25-12-10-24(11-13-25)9-8-17-6-7-18-19(14-17)22-23-21-18/h3-7,14H,8-13H2,1-2H3,(H,21,22,23)
Standard InChI Key: IOUSMYRYFCYRJU-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 335.46 | Molecular Weight (Monoisotopic): 335.2110 | AlogP: 2.94 | #Rotatable Bonds: 4 |
| Polar Surface Area: 48.05 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.90 | CX Basic pKa: 8.13 | CX LogP: 3.83 | CX LogD: 3.38 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.80 | Np Likeness Score: -1.71 |
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] |
