| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA54855
Max Phase: Preclinical
Molecular Formula: C28H34N2O7
Molecular Weight: 510.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C)C(=O)COC(=O)c1c(C)cc(C)cc1C
Standard InChI: InChI=1S/C28H34N2O7/c1-17-13-18(2)26(19(3)14-17)28(35)37-16-23(31)20(4)29-27(34)22(15-21-9-7-6-8-10-21)30-24(32)11-12-25(33)36-5/h6-10,13-14,20,22H,11-12,15-16H2,1-5H3,(H,29,34)(H,30,32)/t20-,22+/m1/s1
Standard InChI Key: XRLVOPPAVKATBE-IRLDBZIGSA-N
Associated Targets(non-human)
Cathepsin B 273 Activities
Rattus norvegicus 775804 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 510.59 | Molecular Weight (Monoisotopic): 510.2366 | AlogP: 2.52 | #Rotatable Bonds: 12 |
| Polar Surface Area: 127.87 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.08 | CX Basic pKa: | CX LogP: 3.88 | CX LogD: 3.88 |
| Aromatic Rings: 2 | Heavy Atoms: 37 | QED Weighted: 0.42 | Np Likeness Score: -0.25 |
References
| 1. Wagner BM, Smith RA, Coles PJ, Copp LJ, Ernest MJ, Krantz A.. (1994) In vivo inhibition of cathepsin B by peptidyl (acyloxy)methyl ketones., 37 (12): [PMID:8021922] [10.1021/jm00038a012] |
Source
Source(1):