ID: ALA3337743
Chembl Id: CHEMBL3337743
PubChem CID: 118714893
Max Phase: Preclinical
Molecular Formula: C13H18ClNO2
Molecular Weight: 219.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc2c(c1)CC(CN(C)C)C2=O.Cl
Standard InChI: InChI=1S/C13H17NO2.ClH/c1-14(2)8-10-6-9-7-11(16-3)4-5-12(9)13(10)15;/h4-5,7,10H,6,8H2,1-3H3;1H
Standard InChI Key: MBPSDRARPXJTLD-UHFFFAOYSA-N
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| Natural Product: No | 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 219.28 | Molecular Weight (Monoisotopic): 219.1259 | AlogP: 1.61 | #Rotatable Bonds: 3 |
| Polar Surface Area: 29.54 | Molecular Species: BASE | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.50 | CX LogP: 1.65 | CX LogD: 0.52 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.77 | Np Likeness Score: 0.14 |
| 1. Altmeyer M, Amtmann E, Heyl C, Marschner A, Scheidig AJ, Klein CD.. (2014) Beta-aminoketones as prodrugs for selective irreversible inhibitors of type-1 methionine aminopeptidases., 24 (22): [PMID:25293447] [10.1016/j.bmcl.2014.09.047] |
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