| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2131048
Max Phase: Preclinical
Molecular Formula: C20H17N3O7
Molecular Weight: 411.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(NC(=O)COc2ccc([N+](=O)[O-])cc2)ccc1NC(=O)c1ccco1
Standard InChI: InChI=1S/C20H17N3O7/c1-28-18-11-13(4-9-16(18)22-20(25)17-3-2-10-29-17)21-19(24)12-30-15-7-5-14(6-8-15)23(26)27/h2-11H,12H2,1H3,(H,21,24)(H,22,25)
Standard InChI Key: YNKSUBWSGFISLX-UHFFFAOYSA-N
Associated Targets(Human)
Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
Associated Targets(non-human)
ADP-ribosylation factor GTPase-activating protein 1 175 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 411.37 | Molecular Weight (Monoisotopic): 411.1066 | AlogP: 3.47 | #Rotatable Bonds: 8 |
| Polar Surface Area: 132.94 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.36 | CX Basic pKa: | CX LogP: 2.66 | CX LogD: 2.66 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.43 | Np Likeness Score: -2.10 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):