ID: ALA107453
Chembl Id: CHEMBL107453
PubChem CID: 14999614
Max Phase: Preclinical
Molecular Formula: C10H17N3O4
Molecular Weight: 243.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O
Standard InChI: InChI=1S/C10H17N3O4/c1-6(15)12-7(5-14)10(17)13-4-2-3-8(13)9(11)16/h7-8,14H,2-5H2,1H3,(H2,11,16)(H,12,15)/t7-,8-/m0/s1
Standard InChI Key: ZAMBNSYQLICEOW-YUMQZZPRSA-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: 243.26 | Molecular Weight (Monoisotopic): 243.1219 | AlogP: -2.04 | #Rotatable Bonds: 4 |
| Polar Surface Area: 112.73 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.21 | CX Basic pKa: | CX LogP: -2.88 | CX LogD: -2.88 |
| Aromatic Rings: 0 | Heavy Atoms: 17 | QED Weighted: 0.53 | Np Likeness Score: -0.23 |
| 1. Deshpande MS, Burton J.. (1992) Mapping the binding site of tissue kallikrein: preparation and testing of all possible substrate analog inhibitors homologous with the sequence of kininogen between Ser386 and Gln392., 35 (17): [PMID:1507198] [10.1021/jm00095a002] |
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