| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5220587
Max Phase: Preclinical
Molecular Formula: C19H13F3N6O3
Molecular Weight: 430.35
Associated Items:
Representations
Canonical SMILES: CNC(=O)c1ccn2c(-n3c(=O)cc(C(F)(F)F)[nH]c3=O)c(-c3ccccn3)nc2c1
Standard InChI: InChI=1S/C19H13F3N6O3/c1-23-16(30)10-5-7-27-13(8-10)26-15(11-4-2-3-6-24-11)17(27)28-14(29)9-12(19(20,21)22)25-18(28)31/h2-9H,1H3,(H,23,30)(H,25,31)
Standard InChI Key: JTYIQCQZDXKGNU-UHFFFAOYSA-N
Associated Targets(Human)
BCAT1 Tchem Branched-chain-amino-acid transferase (80 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: 430.35 | Molecular Weight (Monoisotopic): 430.1001 | AlogP: 1.61 | #Rotatable Bonds: 3 |
| Polar Surface Area: 114.15 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.00 | CX Basic pKa: 0.66 | CX LogP: 0.98 | CX LogD: 0.97 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.51 | Np Likeness Score: -1.45 |
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] |
Source
Source(1):