ID: ALA1950283
Max Phase: Preclinical
Molecular Formula: C19H27N5O8
Molecular Weight: 453.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)C1OC1C(=O)N(CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)C1(NC(C)=O)CC1
Standard InChI: InChI=1S/C19H27N5O8/c1-3-31-17(29)14-13(32-14)16(28)24(9-12(20)26)22-15(27)11-5-4-8-23(11)18(30)19(6-7-19)21-10(2)25/h11,13-14H,3-9H2,1-2H3,(H2,20,26)(H,21,25)(H,22,27)/t11-,13?,14?/m0/s1
Standard InChI Key: MYHAEFWAINZSOU-XGNXJENSSA-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: 453.45 | Molecular Weight (Monoisotopic): 453.1860 | AlogP: -2.68 | #Rotatable Bonds: 8 |
| Polar Surface Area: 180.74 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 13 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.11 | CX Basic pKa: | CX LogP: -3.34 | CX LogD: -3.34 |
| Aromatic Rings: 0 | Heavy Atoms: 32 | QED Weighted: 0.20 | Np Likeness Score: -0.65 |
| 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):
