ID: ALA1950273
Max Phase: Preclinical
Molecular Formula: C20H27N5O7
Molecular Weight: 449.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C#CC[C@H](NC(C)=O)C(=O)N1CCC[C@H]1C(=O)NN(CC(N)=O)C(=O)/C=C/C(=O)OCC
Standard InChI: InChI=1S/C20H27N5O7/c1-4-7-14(22-13(3)26)20(31)24-11-6-8-15(24)19(30)23-25(12-16(21)27)17(28)9-10-18(29)32-5-2/h1,9-10,14-15H,5-8,11-12H2,2-3H3,(H2,21,27)(H,22,26)(H,23,30)/b10-9+/t14-,15-/m0/s1
Standard InChI Key: HOMCLOIEKNKVPL-CWCINCBISA-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: 449.46 | Molecular Weight (Monoisotopic): 449.1910 | AlogP: -2.03 | #Rotatable Bonds: 9 |
| Polar Surface Area: 168.21 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 12 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.25 | CX Basic pKa: | CX LogP: -2.45 | CX LogD: -2.45 |
| Aromatic Rings: 0 | Heavy Atoms: 32 | QED Weighted: 0.16 | Np Likeness Score: -0.55 |
| 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):
