| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5220979
Max Phase: Preclinical
Molecular Formula: C20H16N4O5
Molecular Weight: 392.37
Associated Items:
Representations
Canonical SMILES: COc1cc(C#N)c(Oc2ccccc2C)cc1-n1c(=O)cc(C(N)=O)[nH]c1=O
Standard InChI: InChI=1S/C20H16N4O5/c1-11-5-3-4-6-15(11)29-16-9-14(17(28-2)7-12(16)10-21)24-18(25)8-13(19(22)26)23-20(24)27/h3-9H,1-2H3,(H2,22,26)(H,23,27)
Standard InChI Key: ASHYUKDFGPMMGU-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: 392.37 | Molecular Weight (Monoisotopic): 392.1121 | AlogP: 1.61 | #Rotatable Bonds: 5 |
| Polar Surface Area: 140.20 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.46 | CX Basic pKa: | CX LogP: 1.56 | CX LogD: 1.52 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.68 | Np Likeness Score: -0.94 |
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):