ID: ALA1230379
Chembl Id: CHEMBL1230379
PubChem CID: 23647357
Max Phase: Preclinical
Molecular Formula: C12H19NO6
Molecular Weight: 273.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)CC
Standard InChI: InChI=1S/C12H19NO6/c1-4-6(3)7(11(15)16)13-10(14)8-9(19-8)12(17)18-5-2/h6-9H,4-5H2,1-3H3,(H,13,14)(H,15,16)/t6-,7-,8-,9-/m0/s1
Standard InChI Key: MZJYLQZZISBOTF-JBDRJPRFSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 273.29 | Molecular Weight (Monoisotopic): 273.1212 | AlogP: -0.07 | #Rotatable Bonds: 7 |
| Polar Surface Area: 105.23 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.55 | CX Basic pKa: ┄ | CX LogP: 0.63 | CX LogD: -2.73 |
| Aromatic Rings: ┄ | Heavy Atoms: 19 | QED Weighted: 0.50 | Np Likeness Score: 0.25 |
| 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] |
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