| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5185774
Max Phase: Preclinical
Molecular Formula: C16H15ClN2O
Molecular Weight: 286.76
Associated Items:
Representations
Canonical SMILES: Cc1ccc(C)c(C2NC(=O)c3c(Cl)cccc3N2)c1
Standard InChI: InChI=1S/C16H15ClN2O/c1-9-6-7-10(2)11(8-9)15-18-13-5-3-4-12(17)14(13)16(20)19-15/h3-8,15,18H,1-2H3,(H,19,20)
Standard InChI Key: ACSIKXIGGISTLO-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: 286.76 | Molecular Weight (Monoisotopic): 286.0873 | AlogP: 3.81 | #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: 10.50 | CX Basic pKa: | CX LogP: 4.68 | CX LogD: 4.68 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.84 | Np Likeness Score: -0.90 |
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):