ID: ALA1950272
Max Phase: Preclinical
Molecular Formula: C19H29N5O7
Molecular Weight: 439.47
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(C)(C)NC(C)=O
Standard InChI: InChI=1S/C19H29N5O7/c1-5-31-16(28)9-8-15(27)24(11-14(20)26)22-17(29)13-7-6-10-23(13)18(30)19(3,4)21-12(2)25/h8-9,13H,5-7,10-11H2,1-4H3,(H2,20,26)(H,21,25)(H,22,29)/b9-8+/t13-/m0/s1
Standard InChI Key: UGWIWAWCVSOMIX-XEHSLEBBSA-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: 439.47 | Molecular Weight (Monoisotopic): 439.2067 | AlogP: -1.64 | #Rotatable Bonds: 8 |
| 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: 10.33 | CX Basic pKa: | CX LogP: -2.17 | CX LogD: -2.17 |
| Aromatic Rings: 0 | Heavy Atoms: 31 | QED Weighted: 0.23 | Np Likeness Score: -0.73 |
| 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):
