| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2137262
Max Phase: Preclinical
Molecular Formula: C31H24BrN3O2
Molecular Weight: 550.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1[nH]c(C(=O)c2ccccc2)c(-c2ccccc2Br)c1C(=O)NCc1ccc(-c2ccccc2)cc1
Standard InChI: InChI=1S/C31H24BrN3O2/c32-25-14-8-7-13-24(25)26-27(30(33)35-28(26)29(36)23-11-5-2-6-12-23)31(37)34-19-20-15-17-22(18-16-20)21-9-3-1-4-10-21/h1-18,35H,19,33H2,(H,34,37)
Standard InChI Key: WALAEZQPHYZHLI-UHFFFAOYSA-N
Associated Targets(Human)
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
Arachidonate 15-lipoxygenase 7108 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Probable nicotinate-nucleotide adenylyltransferase 504 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: 550.46 | Molecular Weight (Monoisotopic): 549.1052 | AlogP: 6.85 | #Rotatable Bonds: 7 |
| Polar Surface Area: 87.98 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.90 | CX Basic pKa: | CX LogP: 7.20 | CX LogD: 7.20 |
| Aromatic Rings: 5 | Heavy Atoms: 37 | QED Weighted: 0.19 | Np Likeness Score: -0.56 |
References
| 1. PubChem BioAssay data set, |
| 2. Guo H, Eleftheriadis N, Rohr-Udilova N, Dömling A, Dekker FJ.. (2017) Photoactivation provides a mechanistic explanation for pan-assay interference behaviour of 2-aminopyrroles in lipoxygenase inhibition., 139 [PMID:28843180] [10.1016/j.ejmech.2017.07.047] |
Source
Source(2):