| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4800702
Max Phase: Preclinical
Molecular Formula: C18H15BrN2O4
Molecular Weight: 403.23
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=c1cc(CO)oc(C(Nc2ccccn2)c2ccc(Br)cc2)c1O
Standard InChI: InChI=1S/C18H15BrN2O4/c19-12-6-4-11(5-7-12)16(21-15-3-1-2-8-20-15)18-17(24)14(23)9-13(10-22)25-18/h1-9,16,22,24H,10H2,(H,20,21)
Standard InChI Key: XCAARLUWJKCTHG-UHFFFAOYSA-N
Associated Targets(Human)
Transcriptional enhancer factor TEF-3 237 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 403.23 | Molecular Weight (Monoisotopic): 402.0215 | AlogP: 3.20 | #Rotatable Bonds: 5 |
| Polar Surface Area: 95.59 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.52 | CX Basic pKa: 6.49 | CX LogP: 2.55 | CX LogD: 2.47 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.61 | Np Likeness Score: -0.37 |
References
| 1. Karatas H,Akbarzadeh M,Adihou H,Hahne G,Pobbati AV,Yihui Ng E,Guéret SM,Sievers S,Pahl A,Metz M,Zinken S,Dötsch L,Nowak C,Thavam S,Friese A,Kang C,Hong W,Waldmann H. (2020) Discovery of Covalent Inhibitors Targeting the Transcriptional Enhanced Associate Domain Central Pocket., 63 (20.0): [PMID:32907324] [10.1021/acs.jmedchem.0c01275] |
Source
Source(1):