| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4740091
Max Phase: Preclinical
Molecular Formula: C22H16N4O4
Molecular Weight: 400.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cc(Cn2cc(-c3cccnc3)nn2)cc(-c2ccccc2C(=O)O)c1
Standard InChI: InChI=1S/C22H16N4O4/c27-21(28)17-9-14(8-16(10-17)18-5-1-2-6-19(18)22(29)30)12-26-13-20(24-25-26)15-4-3-7-23-11-15/h1-11,13H,12H2,(H,27,28)(H,29,30)
Standard InChI Key: KAUVGKJVFMIEKG-UHFFFAOYSA-N
Associated Targets(Human)
Ubiquitin carboxyl-terminal hydrolase isozyme L5 42 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: 400.39 | Molecular Weight (Monoisotopic): 400.1172 | AlogP: 3.45 | #Rotatable Bonds: 6 |
| Polar Surface Area: 118.20 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.39 | CX Basic pKa: 4.41 | CX LogP: 2.67 | CX LogD: -2.95 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.51 | Np Likeness Score: -1.24 |
References
| 1. Gurusingha Arachchige HS,Herath Mudiyanselage PDH,VanHecke GC,Patel K,Cheaito HA,Dou QP,Ahn YH. (2021) Synthesis and evaluation of tiaprofenic acid-derived UCHL5 deubiquitinase inhibitors., 30 [PMID:33341501] [10.1016/j.bmc.2020.115931] |
Source
Source(1):