ID: ALA4587588
Chembl Id: CHEMBL4587588
PubChem CID: 155566466
Max Phase: Preclinical
Molecular Formula: C26H28Cl2N2O3
Molecular Weight: 414.51
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1ccc2c(=O)c3cccc(CN4CCN(Cc5ccccc5)CC4)c3oc2c1.Cl.Cl
Standard InChI: InChI=1S/C26H26N2O3.2ClH/c1-30-21-10-11-22-24(16-21)31-26-20(8-5-9-23(26)25(22)29)18-28-14-12-27(13-15-28)17-19-6-3-2-4-7-19;;/h2-11,16H,12-15,17-18H2,1H3;2*1H
Standard InChI Key: XITHACNZHKCRAN-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 414.51 | Molecular Weight (Monoisotopic): 414.1943 | AlogP: 4.27 | #Rotatable Bonds: 5 |
| Polar Surface Area: 45.92 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 6.91 | CX LogP: 4.31 | CX LogD: 4.19 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.46 | Np Likeness Score: -0.40 |
| 1. Żelaszczyk D, Jakubczyk M, Pytka K, Rapacz A, Walczak M, Janiszewska P, Pańczyk K, Żmudzki P, Słoczyńska K, Marona H, Waszkielewicz AM.. (2019) Design, synthesis and evaluation of activity and pharmacokinetic profile of new derivatives of xanthone and piperazine in the central nervous system., 29 (21): [PMID:31537425] [10.1016/j.bmcl.2019.126679] |
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