| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3220222
Max Phase: Preclinical
Molecular Formula: C21H23N5O4S
Molecular Weight: 441.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)c1nsc(=O)o1
Standard InChI: InChI=1S/C21H23N5O4S/c1-13(2)10-16(20-26-31-21(29)30-20)25-18(27)15(11-14-6-4-3-5-7-14)24-19(28)17-12-22-8-9-23-17/h3-9,12-13,15-16H,10-11H2,1-2H3,(H,24,28)(H,25,27)/t15-,16+/m0/s1
Standard InChI Key: KBZDLITUFSVNMI-JKSUJKDBSA-N
Associated Targets(Human)
26S proteasome 143 Activities
Molecule Features
| 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 |
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: 441.51 | Molecular Weight (Monoisotopic): 441.1471 | AlogP: 2.13 | #Rotatable Bonds: 9 |
| Polar Surface Area: 127.08 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.94 | CX Basic pKa: 0.30 | CX LogP: 2.62 | CX LogD: 2.62 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.52 | Np Likeness Score: -0.95 |
References
| 1. Gryder BE, Guerrant W, Chen CH, Oyelere AK. (2011) Oxathiazole-2-one derivative of bortezomib: Synthesis, stability and proteasome inhibition activity, 2 (11): [10.1039/C1MD00208B] |
Source
Source(1):