ID: ALA106968
Chembl Id: CHEMBL106968
Cas Number: 132765-87-8
PubChem CID: 14999616
Max Phase: Preclinical
Molecular Formula: C10H19N3O4
Molecular Weight: 245.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)C(C)C
Standard InChI: InChI=1S/C10H19N3O4/c1-5(2)8(9(11)16)13-10(17)7(4-14)12-6(3)15/h5,7-8,14H,4H2,1-3H3,(H2,11,16)(H,12,15)(H,13,17)/t7-,8-/m0/s1
Standard InChI Key: MFHHGNNUNGZUAV-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: 245.28 | Molecular Weight (Monoisotopic): 245.1376 | AlogP: -1.89 | #Rotatable Bonds: 6 |
| Polar Surface Area: 121.52 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.08 | CX Basic pKa: | CX LogP: -2.26 | CX LogD: -2.26 |
| Aromatic Rings: 0 | Heavy Atoms: 17 | QED Weighted: 0.44 | Np Likeness Score: 0.08 |
| 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] |
Source(1):
