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ID: ALA363124
Max Phase: Preclinical
Molecular Formula: C22H23N5
Molecular Weight: 357.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc2c(N3CCN(CCc4ccc5[nH]nnc5c4)CC3)cccc2c1
Standard InChI: InChI=1S/C22H23N5/c1-2-6-19-18(4-1)5-3-7-22(19)27-14-12-26(13-15-27)11-10-17-8-9-20-21(16-17)24-25-23-20/h1-9,16H,10-15H2,(H,23,24,25)
Standard InChI Key: YQSXXLHEQOZMOT-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: 357.46 | Molecular Weight (Monoisotopic): 357.1953 | AlogP: 3.48 | #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: 8.95 | CX Basic pKa: 8.21 | CX LogP: 3.77 | CX LogD: 3.24 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.61 | Np Likeness Score: -1.48 |
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] |
