| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2003772
Max Phase: Preclinical
Molecular Formula: C21H21N3O4
Molecular Weight: 379.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)N(Cc1cc2ccccc2nc1O)C(=O)c1cccc([N+](=O)[O-])c1
Standard InChI: InChI=1S/C21H21N3O4/c1-21(2,3)23(20(26)15-8-6-9-17(12-15)24(27)28)13-16-11-14-7-4-5-10-18(14)22-19(16)25/h4-12H,13H2,1-3H3,(H,22,25)
Standard InChI Key: WZOCDZHRDVGBEN-UHFFFAOYSA-N
Associated Targets(Human)
DNA dC->dU-editing enzyme APOBEC-3F 14861 Activities
Glycoprotein hormones alpha chain 29278 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: 379.42 | Molecular Weight (Monoisotopic): 379.1532 | AlogP: 4.29 | #Rotatable Bonds: 4 |
| Polar Surface Area: 96.57 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.12 | CX Basic pKa: 1.55 | CX LogP: 4.44 | CX LogD: 4.44 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.54 | Np Likeness Score: -1.37 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):