ID: ALA1950274
Max Phase: Preclinical
Molecular Formula: C21H31N5O7
Molecular Weight: 465.51
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)/C=C/C(=O)N(CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CCCCN1C(C)=O
Standard InChI: InChI=1S/C21H31N5O7/c1-3-33-19(30)10-9-18(29)26(13-17(22)28)23-20(31)15-8-6-12-25(15)21(32)16-7-4-5-11-24(16)14(2)27/h9-10,15-16H,3-8,11-13H2,1-2H3,(H2,22,28)(H,23,31)/b10-9+/t15-,16+/m0/s1
Standard InChI Key: PTTXSDQOULKCCJ-DMGQIGSTSA-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: 465.51 | Molecular Weight (Monoisotopic): 465.2223 | AlogP: -1.16 | #Rotatable Bonds: 7 |
| Polar Surface Area: 159.42 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 12 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.34 | CX Basic pKa: | CX LogP: -1.89 | CX LogD: -1.89 |
| Aromatic Rings: 0 | Heavy Atoms: 33 | QED Weighted: 0.27 | Np Likeness Score: -0.59 |
| 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):
