ID: ALA5220410
Chembl Id: CHEMBL5220410
PubChem CID: 44199753
Max Phase: Preclinical
Molecular Formula: C13H18ClNO
Molecular Weight: 239.75
Associated Items:
Canonical SMILES: [2H]C([2H])([2H])C(N[C@]([2H])(C)C(=O)c1cccc(Cl)c1)(C([2H])([2H])[2H])C([2H])([2H])[2H]
Standard InChI: InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3/t9-/m1/s1/i2D3,3D3,4D3,9D
Standard InChI Key: SNPPWIUOZRMYNY-JGVQANRZSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 239.75 | Molecular Weight (Monoisotopic): 239.1077 | AlogP: 3.30 | #Rotatable Bonds: 3 |
| Polar Surface Area: 29.10 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.22 | CX LogP: 3.27 | CX LogD: 2.39 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.82 | Np Likeness Score: -0.88 |
| 1. Shi Y, Dinh J, Pelletier R, Raccor B, Yusuff N, Morgan AJ, Harbeson S, Uttamsingh V, Totah RA.. (2022) Selective deuteration of bupropion slows epimerization and reduces metabolism., 76 [PMID:36174836] [10.1016/j.bmcl.2022.129009] |
Source(1):
