ID: ALA251643
Chembl Id: CHEMBL251643
Cas Number: 437723-96-1
PubChem CID: 688387
Max Phase: Preclinical
Molecular Formula: C13H18ClNO
Molecular Weight: 239.75
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@@H](NC(C)(C)C)C(=O)c1cccc(Cl)c1
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
Standard InChI Key: SNPPWIUOZRMYNY-SECBINFHSA-N
Alternative Forms:
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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. Moda TL, Montanari CA, Andricopulo AD.. (2007) Hologram QSAR model for the prediction of human oral bioavailability., 15 (24): [PMID:17870541] [10.1016/j.bmc.2007.08.060] |
| 2. 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] |
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