ID: ALA5285692
Chembl Id: CHEMBL5285692
Max Phase: Preclinical
Molecular Formula: C20H20Cl2N2
Molecular Weight: 359.30
Associated Items:
Canonical SMILES: CNCc1cc(-c2ccc(Cl)cc2Cl)n(-c2ccc(C)cc2)c1C
Standard InChI: InChI=1S/C20H20Cl2N2/c1-13-4-7-17(8-5-13)24-14(2)15(12-23-3)10-20(24)18-9-6-16(21)11-19(18)22/h4-11,23H,12H2,1-3H3
Standard InChI Key: HDGACXKYSIZSKP-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: 359.30 | Molecular Weight (Monoisotopic): 358.1004 | AlogP: 5.79 | #Rotatable Bonds: 4 |
| Polar Surface Area: 16.96 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.29 | CX LogP: 5.98 | CX LogD: 4.10 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.62 | Np Likeness Score: -1.07 |
| 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):
