| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5219436
Max Phase: Preclinical
Molecular Formula: C28H19ClF2N2O3
Molecular Weight: 504.92
Associated Items:
Representations
Canonical SMILES: Cc1ccccc1Oc1cc(-n2c(=O)cc(C(F)(F)c3ccccc3)[nH]c2=O)c2ccccc2c1Cl
Standard InChI: InChI=1S/C28H19ClF2N2O3/c1-17-9-5-8-14-22(17)36-23-15-21(19-12-6-7-13-20(19)26(23)29)33-25(34)16-24(32-27(33)35)28(30,31)18-10-3-2-4-11-18/h2-16H,1H3,(H,32,35)
Standard InChI Key: ORZQWCVWJWOYDJ-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: | 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: 504.92 | Molecular Weight (Monoisotopic): 504.1052 | AlogP: 6.57 | #Rotatable Bonds: 5 |
| Polar Surface Area: 64.09 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.34 | CX Basic pKa: | CX LogP: 6.90 | CX LogD: 6.90 |
| Aromatic Rings: 5 | Heavy Atoms: 36 | QED Weighted: 0.29 | Np Likeness Score: -0.61 |
References
| 1. 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] |
| 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] |
| 3. 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(1):