| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4554910
Max Phase: Preclinical
Molecular Formula: C18H22I2N2O6
Molecular Weight: 616.19
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)CCNC(=O)[C@H](Cc1cc(I)c(O)c(I)c1)NC(=O)[C@H]1O[C@@H]1C(=O)O
Standard InChI: InChI=1S/C18H22I2N2O6/c1-8(2)3-4-21-16(24)12(22-17(25)14-15(28-14)18(26)27)7-9-5-10(19)13(23)11(20)6-9/h5-6,8,12,14-15,23H,3-4,7H2,1-2H3,(H,21,24)(H,22,25)(H,26,27)/t12-,14-,15-/m0/s1
Standard InChI Key: WBUGCKCVTXJDPC-QEJZJMRPSA-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: 616.19 | Molecular Weight (Monoisotopic): 615.9567 | AlogP: 1.64 | #Rotatable Bonds: 9 |
| Polar Surface Area: 128.26 | Molecular Species: ACID | HBA: 5 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.22 | CX Basic pKa: | CX LogP: 3.03 | CX LogD: -0.78 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.25 | Np Likeness Score: 0.33 |
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):