ID: ALA1950275
Max Phase: Preclinical
Molecular Formula: C19H27N5O7S
Molecular Weight: 469.52
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)/C=C/C(=O)N(CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CSCN1C(C)=O
Standard InChI: InChI=1S/C19H27N5O7S/c1-3-31-17(28)7-6-16(27)24(9-15(20)26)21-18(29)13-5-4-8-22(13)19(30)14-10-32-11-23(14)12(2)25/h6-7,13-14H,3-5,8-11H2,1-2H3,(H2,20,26)(H,21,29)/b7-6+/t13-,14+/m0/s1
Standard InChI Key: FNXYDKNQGXQKOH-HYLRALAJSA-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: 469.52 | Molecular Weight (Monoisotopic): 469.1631 | AlogP: -1.64 | #Rotatable Bonds: 7 |
| Polar Surface Area: 159.42 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 12 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.23 | CX Basic pKa: | CX LogP: -2.47 | CX LogD: -2.47 |
| Aromatic Rings: 0 | Heavy Atoms: 32 | QED Weighted: 0.26 | Np Likeness Score: -0.79 |
| 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):
