| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
BAY-771
ID: ALA4572210
Max Phase: Preclinical
Molecular Formula: C22H15F3N2O3
Molecular Weight: 412.37
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccccc1Oc1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c2ccccc2c1
Standard InChI: InChI=1S/C22H15F3N2O3/c1-13-6-2-5-9-18(13)30-15-10-14-7-3-4-8-16(14)17(11-15)27-20(28)12-19(22(23,24)25)26-21(27)29/h2-12H,1H3,(H,26,29)
Standard InChI Key: LZLNIHXKWZZQLE-UHFFFAOYSA-N
Associated Targets(Human)
BCAT1 Tchem Branched-chain-amino-acid transferase (80 Activities)
BCAT2 Tchem Branched-chain-amino-acid aminotransferase, mitochondrial (199 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 412.37 | Molecular Weight (Monoisotopic): 412.1035 | AlogP: 4.80 | #Rotatable Bonds: 3 |
| Polar Surface Area: 64.09 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.04 | CX Basic pKa: | CX LogP: 4.83 | CX LogD: 4.82 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.53 | Np Likeness Score: -0.73 |
References
| 1. SGC Frankfurt. (2021) Data for DCP probe BAY-069, [10.6019/CHEMBL4507325] |
| 2. Günther J, Hillig RC, Zimmermann K, Kaulfuss S, Lemos C, Nguyen D, Rehwinkel H, Habgood M, Lechner C, Neuhaus R, Ganzer U, Drewes M, Chai J, Bouché L.. (2022) BAY-069, a Novel (Trifluoromethyl)pyrimidinedione-Based BCAT1/2 Inhibitor and Chemical Probe., 65 (21.0): [PMID:36261130] [10.1021/acs.jmedchem.2c00441] |
Source
Source(2):