ID: ALA1950279
Max Phase: Preclinical
Molecular Formula: C24H30N6O10
Molecular Weight: 562.54
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](Cc1ccc(O)c([N+](=O)[O-])c1)NC(C)=O
Standard InChI: InChI=1S/C24H30N6O10/c1-3-40-22(35)9-8-21(34)29(13-20(25)33)27-23(36)17-5-4-10-28(17)24(37)16(26-14(2)31)11-15-6-7-19(32)18(12-15)30(38)39/h6-9,12,16-17,32H,3-5,10-11,13H2,1-2H3,(H2,25,33)(H,26,31)(H,27,36)/b9-8+/t16-,17-/m0/s1
Standard InChI Key: RABLAKCMIABOIY-AFYXXPPBSA-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: 562.54 | Molecular Weight (Monoisotopic): 562.2023 | AlogP: -1.20 | #Rotatable Bonds: 11 |
| Polar Surface Area: 231.58 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 16 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 6.75 | CX Basic pKa: | CX LogP: -1.31 | CX LogD: -2.04 |
| Aromatic Rings: 1 | Heavy Atoms: 40 | QED Weighted: 0.11 | Np Likeness Score: -0.50 |
| 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):
