| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4513293
Max Phase: Preclinical
Molecular Formula: C18H24N2O5
Molecular Weight: 348.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1O[C@@H]1C(=O)O
Standard InChI: InChI=1S/C18H24N2O5/c1-11(2)8-9-19-16(21)13(10-12-6-4-3-5-7-12)20-17(22)14-15(25-14)18(23)24/h3-7,11,13-15H,8-10H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)/t13-,14-,15-/m0/s1
Standard InChI Key: QADSXWNRLGHICY-KKUMJFAQSA-N
Associated Targets(non-human)
Cathepsin B 273 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 348.40 | Molecular Weight (Monoisotopic): 348.1685 | AlogP: 0.73 | #Rotatable Bonds: 9 |
| Polar Surface Area: 108.03 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.46 | CX Basic pKa: | CX LogP: 1.48 | CX LogD: -1.91 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.57 | Np Likeness Score: 0.15 |
References
| 1. Schmitz J, Gilberg E, Löser R, Bajorath J, Bartz U, Gütschow M.. (2019) Cathepsin B: Active site mapping with peptidic substrates and inhibitors., 27 (1): [PMID:30473362] [10.1016/j.bmc.2018.10.017] |
Source
Source(1):