| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4795524
Max Phase: Preclinical
Molecular Formula: C22H20N4O2
Molecular Weight: 372.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)N(Cc1cncc(-c2cncnc2)c1)C(=O)c1cc2ccccc2o1
Standard InChI: InChI=1S/C22H20N4O2/c1-15(2)26(22(27)21-8-17-5-3-4-6-20(17)28-21)13-16-7-18(10-23-9-16)19-11-24-14-25-12-19/h3-12,14-15H,13H2,1-2H3
Standard InChI Key: QLRWEDNFSIEWTN-UHFFFAOYSA-N
Associated Targets(Human)
Proteasome Macropain subunit MB1 2451 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: 372.43 | Molecular Weight (Monoisotopic): 372.1586 | AlogP: 4.34 | #Rotatable Bonds: 5 |
| Polar Surface Area: 72.12 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.22 | CX LogP: 2.35 | CX LogD: 2.35 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.52 | Np Likeness Score: -1.24 |
References
| 1. Yang Y,Wang K,Wu B,Yang Y,Lai F,Chen X,Xiao Z. (2020) Design, synthesis and biological evaluation of triaryl compounds as novel 20S proteasome inhibitors., 30 (21.0): [PMID:32853683] [10.1016/j.bmcl.2020.127508] |
Source
Source(1):