| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4802569
Max Phase: Preclinical
Molecular Formula: C23H31N5O7S
Molecular Weight: 521.60
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOC[C@@H](NC(=N)NC(=O)Cc1ccc(OC)c(OC)c1)C(=O)Nc1cc(S(N)(=O)=O)ccc1C
Standard InChI: InChI=1S/C23H31N5O7S/c1-5-35-13-18(22(30)26-17-12-16(36(25,31)32)8-6-14(17)2)27-23(24)28-21(29)11-15-7-9-19(33-3)20(10-15)34-4/h6-10,12,18H,5,11,13H2,1-4H3,(H,26,30)(H2,25,31,32)(H3,24,27,28,29)/t18-/m1/s1
Standard InChI Key: SVYKWSMAQYLXOQ-GOSISDBHSA-N
Associated Targets(Human)
Cathepsin D 3201 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: 521.60 | Molecular Weight (Monoisotopic): 521.1944 | AlogP: 0.89 | #Rotatable Bonds: 11 |
| Polar Surface Area: 181.93 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 10.25 | CX Basic pKa: 7.69 | CX LogP: 1.04 | CX LogD: 0.58 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.21 | Np Likeness Score: -1.05 |
References
| 1. Li Z, Li H, Jiang F, Wang Z, Zhang W.. (2022) Cathepsin D inhibitors based on tasiamide B derivatives with cell membrane permeability., 57 [PMID:35121401] [10.1016/j.bmc.2022.116646] |
Source
Source(1):