| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1999337
Max Phase: Preclinical
Molecular Formula: C23H23N3O5
Molecular Weight: 421.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)C(=O)Cn1cc(C(=O)C(=O)Nc2ccc3c(c2)OCO3)c2ccccc21
Standard InChI: InChI=1S/C23H23N3O5/c1-3-25(4-2)21(27)13-26-12-17(16-7-5-6-8-18(16)26)22(28)23(29)24-15-9-10-19-20(11-15)31-14-30-19/h5-12H,3-4,13-14H2,1-2H3,(H,24,29)
Standard InChI Key: TWWBMACVBQUAHD-UHFFFAOYSA-N
Associated Targets(Human)
78 kDa glucose-regulated protein 3319 Activities
Ataxin-2 54410 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Ubiquitin carboxyl-terminal hydrolase 1 22556 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: 421.45 | Molecular Weight (Monoisotopic): 421.1638 | AlogP: 3.06 | #Rotatable Bonds: 7 |
| Polar Surface Area: 89.87 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.60 | CX Basic pKa: | CX LogP: 2.70 | CX LogD: 2.70 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.47 | Np Likeness Score: -1.55 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):