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ID: ALA175648
Max Phase: Preclinical
Molecular Formula: C20H20N2O4
Molecular Weight: 352.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)CN1CC(Cc2ccccc2)(NC(=O)c2ccccc2)C1=O
Standard InChI: InChI=1S/C20H20N2O4/c1-26-17(23)13-22-14-20(19(22)25,12-15-8-4-2-5-9-15)21-18(24)16-10-6-3-7-11-16/h2-11H,12-14H2,1H3,(H,21,24)
Standard InChI Key: WHGNQUSSYQLWBX-UHFFFAOYSA-N
Associated Targets(Human)
Beta-chymotrypsin 261 Activities
Cathepsin G 2304 Activities
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Granzyme K 19 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 352.39 | Molecular Weight (Monoisotopic): 352.1423 | AlogP: 1.41 | #Rotatable Bonds: 6 |
| Polar Surface Area: 75.71 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.92 | CX LogD: 1.92 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.63 | Np Likeness Score: -0.50 |
References
| 1. Zhijun Wu, Georg GI, Cathers BE, Schloss JV. (1996) Synthesis and evaluation of a -lactam-containing dipeptide analog as a protease inhibitor, 6 (8): [10.1016/0960-894X(96)00153-9] |
Source
Source(1):