ID: ALA182721
Chembl Id: CHEMBL182721
PubChem CID: 10546334
Max Phase: Preclinical
Molecular Formula: C23H26N4
Molecular Weight: 358.49
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: c1ccc2c(N3CCN(CCc4ccc5c(c4)NCN5)CC3)cccc2c1
Standard InChI: InChI=1S/C23H26N4/c1-2-6-20-19(4-1)5-3-7-23(20)27-14-12-26(13-15-27)11-10-18-8-9-21-22(16-18)25-17-24-21/h1-9,16,24-25H,10-15,17H2
Standard InChI Key: XCKMSIBEVNAANY-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 358.49 | Molecular Weight (Monoisotopic): 358.2157 | AlogP: 4.00 | #Rotatable Bonds: 4 |
| Polar Surface Area: 30.54 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.55 | CX LogP: 3.82 | CX LogD: 2.63 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.74 | Np Likeness Score: -0.82 |
| 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] |
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