ID: ALA200521
Chembl Id: CHEMBL200521
PubChem CID: 11702249
Max Phase: Preclinical
Molecular Formula: C16H22N2O4
Molecular Weight: 306.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC=O
Standard InChI: InChI=1S/C16H22N2O4/c1-16(2,3)22-15(21)18-13(14(20)17-9-10-19)11-12-7-5-4-6-8-12/h4-8,10,13H,9,11H2,1-3H3,(H,17,20)(H,18,21)/t13-/m0/s1
Standard InChI Key: WFIHUJGSDBPSIV-ZDUSSCGKSA-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: 306.36 | Molecular Weight (Monoisotopic): 306.1580 | AlogP: 1.44 | #Rotatable Bonds: 6 |
| Polar Surface Area: 84.50 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.07 | CX Basic pKa: | CX LogP: 1.31 | CX LogD: 1.31 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.78 | Np Likeness Score: -0.40 |
| 1. Löser R, Schilling K, Dimmig E, Gütschow M.. (2005) Interaction of papain-like cysteine proteases with dipeptide-derived nitriles., 48 (24): [PMID:16302809] [10.1021/jm050686b] |
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