ID: ALA4648634
Chembl Id: CHEMBL4648634
PubChem CID: 149287722
Max Phase: Preclinical
Molecular Formula: C20H23ClN2O3
Molecular Weight: 374.87
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CNC(=O)C(C)(C)Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1
Standard InChI: InChI=1S/C20H23ClN2O3/c1-20(2,19(25)22-3)26-17-10-4-14(5-11-17)12-13-23-18(24)15-6-8-16(21)9-7-15/h4-11H,12-13H2,1-3H3,(H,22,25)(H,23,24)
Standard InChI Key: XUFQGSCSSYRXLU-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: 374.87 | Molecular Weight (Monoisotopic): 374.1397 | AlogP: 3.22 | #Rotatable Bonds: 7 |
| Polar Surface Area: 67.43 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.40 | CX LogD: 3.40 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.78 | Np Likeness Score: -0.98 |
| 1. Ferrara SJ, Scanlan TS.. (2020) A CNS-Targeting Prodrug Strategy for Nuclear Receptor Modulators., 63 (17): [PMID:32787092] [10.1021/acs.jmedchem.0c00868] |
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