| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2144931
Max Phase: Preclinical
Molecular Formula: C23H20BrF3N4O5
Molecular Weight: 455.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(C(=O)N2CCN(c3ccncc3)CC2)cc1)c1ccc(Br)o1.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C21H19BrN4O3.C2HF3O2/c22-19-6-5-18(29-19)20(27)24-16-3-1-15(2-4-16)21(28)26-13-11-25(12-14-26)17-7-9-23-10-8-17;3-2(4,5)1(6)7/h1-10H,11-14H2,(H,24,27);(H,6,7)
Standard InChI Key: QPJWGJZBZYJVFC-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 |
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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 |
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Properties
| Molecular Weight: 455.31 | Molecular Weight (Monoisotopic): 454.0641 | AlogP: 3.65 | #Rotatable Bonds: 4 |
| Polar Surface Area: 78.68 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.30 | CX Basic pKa: 8.70 | CX LogP: 2.41 | CX LogD: 1.58 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.65 | Np Likeness Score: -2.10 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):