ID: ALA104642
Chembl Id: CHEMBL104642
PubChem CID: 14999600
Max Phase: Preclinical
Molecular Formula: C15H27N5O6
Molecular Weight: 373.41
Molecule Type: Protein
Associated Items:
Canonical SMILES: CC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(N)=O)C(C)C
Standard InChI: InChI=1S/C15H27N5O6/c1-7(2)12(20-14(25)10(6-21)18-8(3)22)15(26)19-9(13(17)24)4-5-11(16)23/h7,9-10,12,21H,4-6H2,1-3H3,(H2,16,23)(H2,17,24)(H,18,22)(H,19,26)(H,20,25)/t9-,10-,12-/m0/s1
Standard InChI Key: WWRCDYXWBTZDPC-NHCYSSNCSA-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: Protein | 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: 373.41 | Molecular Weight (Monoisotopic): 373.1961 | AlogP: -3.14 | #Rotatable Bonds: 11 |
| Polar Surface Area: 193.71 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.85 | CX Basic pKa: | CX LogP: -3.96 | CX LogD: -3.96 |
| Aromatic Rings: 0 | Heavy Atoms: 26 | QED Weighted: 0.22 | Np Likeness Score: 0.15 |
| 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):
