ID: ALA1950281
Max Phase: Preclinical
Molecular Formula: C15H22N4O7
Molecular Weight: 370.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)C1OC1C(=O)N(CC(N)=O)NC(=O)[C@@H]1CCCN1C(C)=O
Standard InChI: InChI=1S/C15H22N4O7/c1-3-25-15(24)12-11(26-12)14(23)19(7-10(16)21)17-13(22)9-5-4-6-18(9)8(2)20/h9,11-12H,3-7H2,1-2H3,(H2,16,21)(H,17,22)/t9-,11?,12?/m0/s1
Standard InChI Key: TZKVALJHLJILLI-GCVQQVDUSA-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: 370.36 | Molecular Weight (Monoisotopic): 370.1488 | AlogP: -2.33 | #Rotatable Bonds: 6 |
| Polar Surface Area: 151.64 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.11 | CX Basic pKa: | CX LogP: -2.93 | CX LogD: -2.93 |
| Aromatic Rings: 0 | Heavy Atoms: 26 | QED Weighted: 0.30 | Np Likeness Score: -0.54 |
| 1. Lee J, Bogyo M.. (2012) Synthesis and evaluation of aza-peptidyl inhibitors of the lysosomal asparaginyl endopeptidase, legumain., 22 (3): [PMID:22243962] [10.1016/j.bmcl.2011.12.079] |
Source(1):
