| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4443705
Max Phase: Preclinical
Molecular Formula: C28H35N3O7
Molecular Weight: 525.60
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)COC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Standard InChI: InChI=1S/C28H35N3O7/c1-19(2)14-25(31-28(36)38-17-22-12-8-5-9-13-22)27(35)37-18-23(33)16-29-26(34)24(30-20(3)32)15-21-10-6-4-7-11-21/h4-13,19,24-25H,14-18H2,1-3H3,(H,29,34)(H,30,32)(H,31,36)/t24-,25-/m0/s1
Standard InChI Key: PPVZERVTBJESBS-DQEYMECFSA-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: 525.60 | Molecular Weight (Monoisotopic): 525.2475 | AlogP: 2.30 | #Rotatable Bonds: 14 |
| Polar Surface Area: 139.90 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.21 | CX Basic pKa: | CX LogP: 2.81 | CX LogD: 2.81 |
| Aromatic Rings: 2 | Heavy Atoms: 38 | QED Weighted: 0.32 | Np Likeness Score: -0.20 |
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):