ID: ALA123813
Chembl Id: CHEMBL123813
PubChem CID: 10108491
Max Phase: Preclinical
Molecular Formula: C13H18N4O4
Molecular Weight: 294.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NC(=O)CN1CC[C@@H](N2CC(=O)N3CCC[C@H]3C2=O)C1=O
Standard InChI: InChI=1S/C13H18N4O4/c14-10(18)6-15-5-3-9(12(15)20)17-7-11(19)16-4-1-2-8(16)13(17)21/h8-9H,1-7H2,(H2,14,18)/t8-,9+/m0/s1
Standard InChI Key: NLFAWSYFHOAMBH-DTWKUNHWSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 294.31 | Molecular Weight (Monoisotopic): 294.1328 | AlogP: -2.09 | #Rotatable Bonds: 3 |
| Polar Surface Area: 104.02 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -3.26 | CX LogD: -3.26 |
| Aromatic Rings: 0 | Heavy Atoms: 21 | QED Weighted: 0.64 | Np Likeness Score: -0.48 |
| 1. Baures PW, Ojala WH, Costain WJ, Ott MC, Pradhan A, Gleason WB, Mishra RK, Johnson RL.. (1997) Design, synthesis, and dopamine receptor modulating activity of diketopiperazine peptidomimetics of L-prolyl-L-leucylglycinamide., 40 (22): [PMID:9357526] [10.1021/jm970328b] |
| 2. Baures PW, Ojala WH, Gleason WB, Mishra RK, Johnson RL.. (1994) Design, synthesis, X-ray analysis, and dopamine receptor-modulating activity of mimics of the "C5" hydrogen-bonded conformation in the peptidomimetic 2-oxo-3(R)-[(2(S)-pyrrolidinylcarbonyl)amino]-1- pyrrolidineacetamide., 37 (22): [PMID:7966127] [10.1021/jm00048a003] |
| 3. Kumari S,Carmona AV,Tiwari AK,Trippier PC. (2020) Amide Bond Bioisosteres: Strategies, Synthesis, and Successes., 63 (21.0): [PMID:32686940] [10.1021/acs.jmedchem.0c00530] |
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