| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5208969
Max Phase: Preclinical
Molecular Formula: C11H13N3
Molecular Weight: 187.25
Associated Items:
Representations
Canonical SMILES: N#Cc1ncccc1N1CCCCC1
Standard InChI: InChI=1S/C11H13N3/c12-9-10-11(5-4-6-13-10)14-7-2-1-3-8-14/h4-6H,1-3,7-8H2
Standard InChI Key: IUXFRKMLWJPBRT-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: 187.25 | Molecular Weight (Monoisotopic): 187.1109 | AlogP: 1.94 | #Rotatable Bonds: 1 |
| Polar Surface Area: 39.92 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.51 | CX LogP: 1.96 | CX LogD: 1.96 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.67 | Np Likeness Score: -1.69 |
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):