ID: ALA5283616
Chembl Id: CHEMBL5283616
Max Phase: Preclinical
Molecular Formula: C20H21FN2
Molecular Weight: 308.40
Associated Items:
Canonical SMILES: CNCc1cc(-c2ccccc2F)n(-c2ccc(C)cc2)c1C
Standard InChI: InChI=1S/C20H21FN2/c1-14-8-10-17(11-9-14)23-15(2)16(13-22-3)12-20(23)18-6-4-5-7-19(18)21/h4-12,22H,13H2,1-3H3
Standard InChI Key: NTHXZWVPTOVBKA-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: 308.40 | Molecular Weight (Monoisotopic): 308.1689 | AlogP: 4.62 | #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: 4.92 | CX LogD: 3.05 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.74 | Np Likeness Score: -1.06 |
| 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] |
Source(1):
