| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2368877
Max Phase: Preclinical
Molecular Formula: C20H28N2O6
Molecular Weight: 392.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)NCCc1ccc(O)cc1)[C@@H](C)CC
Standard InChI: InChI=1S/C20H28N2O6/c1-4-12(3)15(22-19(25)16-17(28-16)20(26)27-5-2)18(24)21-11-10-13-6-8-14(23)9-7-13/h6-9,12,15-17,23H,4-5,10-11H2,1-3H3,(H,21,24)(H,22,25)/t12-,15-,16-,17-/m0/s1
Standard InChI Key: RZHVVXDUYUESJI-STECZYCISA-N
Associated Targets(Human)
LGMN Tchem Legumain (255 Activities)
Associated Targets(non-human)
Ctsl Cathepsin L (33 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Protease, putative (11 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 392.45 | Molecular Weight (Monoisotopic): 392.1947 | AlogP: 0.91 | #Rotatable Bonds: 10 |
| Polar Surface Area: 117.26 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.50 | CX Basic pKa: | CX LogP: 1.76 | CX LogD: 1.75 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.40 | Np Likeness Score: 0.01 |
References
| 1. Kato D, Boatright KM, Berger AB, Nazif T, Blum G, Ryan C, Chehade KA, Salvesen GS, Bogyo M.. (2005) Activity-based probes that target diverse cysteine protease families., 1 (1): [PMID:16407991] [10.1038/nchembio707] |
| 2. Arastu-Kapur S, Ponder EL, Fonović UP, Yeoh S, Yuan F, Fonović M, Grainger M, Phillips CI, Powers JC, Bogyo M.. (2008) Identification of proteases that regulate erythrocyte rupture by the malaria parasite Plasmodium falciparum., 4 (3): [PMID:18246061] [10.1038/nchembio.70] |
Source
Source(1):