ID: ALA381659
Chembl Id: CHEMBL381659
PubChem CID: 11652420
Max Phase: Preclinical
Molecular Formula: C15H20N4O3
Molecular Weight: 304.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)(C)OC(=O)NN(Cc1ccccc1)C(=O)NCC#N
Standard InChI: InChI=1S/C15H20N4O3/c1-15(2,3)22-14(21)18-19(13(20)17-10-9-16)11-12-7-5-4-6-8-12/h4-8H,10-11H2,1-3H3,(H,17,20)(H,18,21)
Standard InChI Key: ZBNPMOCJFPOVIC-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: 304.35 | Molecular Weight (Monoisotopic): 304.1535 | AlogP: 2.16 | #Rotatable Bonds: 3 |
| Polar Surface Area: 94.46 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.79 | CX Basic pKa: | CX LogP: 1.43 | CX LogD: 1.43 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.66 | Np Likeness Score: -1.02 |
| 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] |
| 2. Schirmeister T, Schmitz J, Jung S, Schmenger T, Krauth-Siegel RL, Gütschow M.. (2017) Evaluation of dipeptide nitriles as inhibitors of rhodesain, a major cysteine protease of Trypanosoma brucei., 27 (1): [PMID:27890381] [10.1016/j.bmcl.2016.11.036] |
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