ID: ALA4541213
Chembl Id: CHEMBL4541213
PubChem CID: 71727191
Max Phase: Preclinical
Molecular Formula: C19H21Cl3N2O2
Molecular Weight: 342.83
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CN1CCN(Cc2cccc3c(=O)c4ccc(Cl)cc4oc23)CC1.Cl.Cl
Standard InChI: InChI=1S/C19H19ClN2O2.2ClH/c1-21-7-9-22(10-8-21)12-13-3-2-4-16-18(23)15-6-5-14(20)11-17(15)24-19(13)16;;/h2-6,11H,7-10,12H2,1H3;2*1H
Standard InChI Key: LCCCOZGYTLUKOW-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 342.83 | Molecular Weight (Monoisotopic): 342.1135 | AlogP: 3.35 | #Rotatable Bonds: 2 |
| Polar Surface Area: 36.69 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 6.93 | CX LogP: 3.35 | CX LogD: 3.23 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.67 | Np Likeness Score: -0.71 |
| 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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