ID: ALA106812
Chembl Id: CHEMBL106812
PubChem CID: 14999599
Max Phase: Preclinical
Molecular Formula: C12H22N4O4
Molecular Weight: 286.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(N)=O)C(C)C
Standard InChI: InChI=1S/C12H22N4O4/c1-6(2)10(15-7(3)17)12(20)16-8(11(14)19)4-5-9(13)18/h6,8,10H,4-5H2,1-3H3,(H2,13,18)(H2,14,19)(H,15,17)(H,16,20)/t8-,10-/m0/s1
Standard InChI Key: KJSDQSHAQAOEGG-WPRPVWTQSA-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: 286.33 | Molecular Weight (Monoisotopic): 286.1641 | AlogP: -1.62 | #Rotatable Bonds: 8 |
| Polar Surface Area: 144.38 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.30 | CX Basic pKa: | CX LogP: -2.38 | CX LogD: -2.38 |
| Aromatic Rings: 0 | Heavy Atoms: 20 | QED Weighted: 0.42 | Np Likeness Score: -0.18 |
| 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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