| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5205087
Max Phase: Preclinical
Molecular Formula: C14H10ClFN2O
Molecular Weight: 276.70
Associated Items:
Representations
Canonical SMILES: O=C1NC(c2ccccc2F)Nc2cccc(Cl)c21
Standard InChI: InChI=1S/C14H10ClFN2O/c15-9-5-3-7-11-12(9)14(19)18-13(17-11)8-4-1-2-6-10(8)16/h1-7,13,17H,(H,18,19)
Standard InChI Key: PDOSALGMKWHBOU-UHFFFAOYSA-N
Associated Targets(Human)
Protein polybromo-1 712 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 276.70 | Molecular Weight (Monoisotopic): 276.0466 | AlogP: 3.33 | #Rotatable Bonds: 1 |
| Polar Surface Area: 41.13 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.74 | CX Basic pKa: | CX LogP: 3.80 | CX LogD: 3.79 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.84 | Np Likeness Score: -1.13 |
References
| 1. Shishodia S, Nuñez R, Strohmier BP, Bursch KL, Goetz CJ, Olp MD, Jensen DR, Fenske TG, Ordonez-Rubiano SC, Blau ME, Roach MK, Peterson FC, Volkman BF, Dykhuizen EC, Smith BC.. (2022) Selective and Cell-Active PBRM1 Bromodomain Inhibitors Discovered through NMR Fragment Screening., 65 (20.0): [PMID:36227159] [10.1021/acs.jmedchem.2c00864] |
Source
Source(1):