ID: ALA1230547
Chembl Id: CHEMBL1230547
PubChem CID: 46937062
Max Phase: Preclinical
Molecular Formula: C18H30N2O7
Molecular Weight: 386.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)[C@@H](C)CC
Standard InChI: InChI=1S/C18H30N2O7/c1-6-9(4)11(15(21)20-12(17(23)24)10(5)7-2)19-16(22)13-14(27-13)18(25)26-8-3/h9-14H,6-8H2,1-5H3,(H,19,22)(H,20,21)(H,23,24)/t9-,10-,11-,12-,13-,14-/m0/s1
Standard InChI Key: CFABOFMUPCWOPC-LHEWDLALSA-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: 386.45 | Molecular Weight (Monoisotopic): 386.2053 | AlogP: 0.46 | #Rotatable Bonds: 11 |
| Polar Surface Area: 134.33 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.97 | CX Basic pKa: ┄ | CX LogP: 1.43 | CX LogD: -1.75 |
| Aromatic Rings: ┄ | Heavy Atoms: 27 | QED Weighted: 0.35 | Np Likeness Score: 0.20 |
| 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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