ID: ALA200150
Chembl Id: CHEMBL200150
PubChem CID: 11673861
Max Phase: Preclinical
Molecular Formula: C17H22N2O3
Molecular Weight: 302.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C#CCNC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Standard InChI: InChI=1S/C17H22N2O3/c1-5-11-18-15(20)14(12-13-9-7-6-8-10-13)19-16(21)22-17(2,3)4/h1,6-10,14H,11-12H2,2-4H3,(H,18,20)(H,19,21)/t14-/m0/s1
Standard InChI Key: GHEXEERTZYTTDD-AWEZNQCLSA-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: 302.37 | Molecular Weight (Monoisotopic): 302.1630 | AlogP: 1.87 | #Rotatable Bonds: 5 |
| Polar Surface Area: 67.43 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.93 | CX Basic pKa: | CX LogP: 2.21 | CX LogD: 2.21 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.82 | Np Likeness Score: -0.89 |
| 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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