ID: ALA5286365
Chembl Id: CHEMBL5286365
Max Phase: Preclinical
Molecular Formula: C19H18ClFN2
Molecular Weight: 328.82
Associated Items:
Canonical SMILES: CNCc1cc(-c2ccccc2F)n(-c2ccc(Cl)cc2)c1C
Standard InChI: InChI=1S/C19H18ClFN2/c1-13-14(12-22-2)11-19(17-5-3-4-6-18(17)21)23(13)16-9-7-15(20)8-10-16/h3-11,22H,12H2,1-2H3
Standard InChI Key: HWFGUHVZRIHPIM-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: 328.82 | Molecular Weight (Monoisotopic): 328.1143 | AlogP: 4.96 | #Rotatable Bonds: 4 |
| Polar Surface Area: 16.96 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.28 | CX LogP: 5.01 | CX LogD: 3.14 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.72 | Np Likeness Score: -1.19 |
| 1. Wunnava AUR, Kurati SP, Eswar Kumar K, Muthyala MKK.. (2023) Design, synthesis and evaluation of 1-(1,5-bis(4-substituted phenyl)-2-methyl-1H-pyrrol-3-yl)-N-methylmethanamines as SERT inhibitors with potential antidepressant action., 14 (2.0): [PMID:36846366] [10.1039/d2md00243d] |
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