ID: ALA1950278
Max Phase: Preclinical
Molecular Formula: C23H29N5O7
Molecular Weight: 487.51
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)/C=C/C(=O)N(CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)c1ccc(CNC(C)=O)cc1
Standard InChI: InChI=1S/C23H29N5O7/c1-3-35-21(32)11-10-20(31)28(14-19(24)30)26-22(33)18-5-4-12-27(18)23(34)17-8-6-16(7-9-17)13-25-15(2)29/h6-11,18H,3-5,12-14H2,1-2H3,(H2,24,30)(H,25,29)(H,26,33)/b11-10+/t18-/m0/s1
Standard InChI Key: ZHSOYVJVEDSEEE-ZGKFYVQTSA-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: 487.51 | Molecular Weight (Monoisotopic): 487.2067 | AlogP: -0.61 | #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: 10.16 | CX Basic pKa: | CX LogP: -1.27 | CX LogD: -1.27 |
| Aromatic Rings: 1 | Heavy Atoms: 35 | QED Weighted: 0.24 | Np Likeness Score: -0.95 |
| 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):
