| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2144681
Max Phase: Preclinical
Molecular Formula: C23H23FN4O
Molecular Weight: 390.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(F)cc1)C(c1ccccc1)N1CCN(c2ccncc2)CC1
Standard InChI: InChI=1S/C23H23FN4O/c24-19-6-8-20(9-7-19)26-23(29)22(18-4-2-1-3-5-18)28-16-14-27(15-17-28)21-10-12-25-13-11-21/h1-13,22H,14-17H2,(H,26,29)
Standard InChI Key: DLZAAOWFZPOSEQ-UHFFFAOYSA-N
Associated Targets(Human)
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
Associated Targets(non-human)
Aberrant vpr protein 14595 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: 390.46 | Molecular Weight (Monoisotopic): 390.1856 | AlogP: 3.72 | #Rotatable Bonds: 5 |
| Polar Surface Area: 48.47 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.36 | CX Basic pKa: 8.70 | CX LogP: 3.70 | CX LogD: 2.85 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.72 | Np Likeness Score: -1.81 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):