ID: ALA4531091
Chembl Id: CHEMBL4531091
PubChem CID: 155546072
Max Phase: Preclinical
Molecular Formula: C22H32Cl2N2O2
Molecular Weight: 354.49
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1cccc(CCN2CCN(CCc3cccc(OC)c3)CC2)c1.Cl.Cl
Standard InChI: InChI=1S/C22H30N2O2.2ClH/c1-25-21-7-3-5-19(17-21)9-11-23-13-15-24(16-14-23)12-10-20-6-4-8-22(18-20)26-2;;/h3-8,17-18H,9-16H2,1-2H3;2*1H
Standard InChI Key: AOVNQVNADDERGV-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: 354.49 | Molecular Weight (Monoisotopic): 354.2307 | AlogP: 3.11 | #Rotatable Bonds: 8 |
| Polar Surface Area: 24.94 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.96 | CX LogP: 3.75 | CX LogD: 3.08 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.73 | Np Likeness Score: -0.58 |
| 1. Nickell JR, Culver JP, Janganati V, Zheng G, Dwoskin LP, Crooks PA.. (2016) Synthesis and in vitro evaluation of water-soluble 1,4-diphenethylpiperazine analogs as novel inhibitors of the vesicular monoamine transporter-2., 26 (18): [PMID:27524311] [10.1016/j.bmcl.2016.08.001] |
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