ID: ALA323292
Chembl Id: CHEMBL323292
Cas Number: 60240-12-2
PubChem CID: 14999607
Max Phase: Preclinical
Molecular Formula: C16H21N3O3
Molecular Weight: 303.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Standard InChI: InChI=1S/C16H21N3O3/c1-11(20)19-9-5-8-14(19)16(22)18-13(15(17)21)10-12-6-3-2-4-7-12/h2-4,6-7,13-14H,5,8-10H2,1H3,(H2,17,21)(H,18,22)/t13-,14-/m0/s1
Standard InChI Key: RDPDQECNGQFLDW-KBPBESRZSA-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: 303.36 | Molecular Weight (Monoisotopic): 303.1583 | AlogP: 0.21 | #Rotatable Bonds: 5 |
| Polar Surface Area: 92.50 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.49 | CX Basic pKa: | CX LogP: -0.17 | CX LogD: -0.17 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.81 | Np Likeness Score: -0.64 |
| 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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