ID: ALA5220316
Chembl Id: CHEMBL5220316
PubChem CID: 168299593
Max Phase: Preclinical
Molecular Formula: C21H24ClN3O2
Molecular Weight: 385.90
Associated Items:
Canonical SMILES: CCCCn1ccn2c(-c3ccc(OCC4CC4)c(Cl)c3)c(C)nc2c1=O
Standard InChI: InChI=1S/C21H24ClN3O2/c1-3-4-9-24-10-11-25-19(14(2)23-20(25)21(24)26)16-7-8-18(17(22)12-16)27-13-15-5-6-15/h7-8,10-12,15H,3-6,9,13H2,1-2H3
Standard InChI Key: POCSGGBFKCSKPH-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: | 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: 385.90 | Molecular Weight (Monoisotopic): 385.1557 | AlogP: 4.71 | #Rotatable Bonds: 7 |
| Polar Surface Area: 48.53 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 0.55 | CX LogP: 4.19 | CX LogD: 4.19 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.59 | Np Likeness Score: -1.29 |
| 1. Callis TB, Garrett TR, Montgomery AP, Danon JJ, Kassiou M.. (2022) Recent Scaffold Hopping Applications in Central Nervous System Drug Discovery., 65 (20.0): [PMID:36206553] [10.1021/acs.jmedchem.2c00969] |
Source(1):
