| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5203878
Max Phase: Preclinical
Molecular Formula: C15H10ClF3N2O
Molecular Weight: 326.70
Associated Items:
Representations
Canonical SMILES: O=C1NC(c2cccc(C(F)(F)F)c2)Nc2cccc(Cl)c21
Standard InChI: InChI=1S/C15H10ClF3N2O/c16-10-5-2-6-11-12(10)14(22)21-13(20-11)8-3-1-4-9(7-8)15(17,18)19/h1-7,13,20H,(H,21,22)
Standard InChI Key: NVZDEYSWTGQBOV-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: 326.70 | Molecular Weight (Monoisotopic): 326.0434 | AlogP: 4.21 | #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: 9.33 | CX Basic pKa: | CX LogP: 4.53 | CX LogD: 4.53 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.82 | Np Likeness Score: -1.17 |
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):