| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4790929
Max Phase: Preclinical
Molecular Formula: C19H19F3N6O
Molecular Weight: 404.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)(O)CNc1nc(Nc2ccccc2)nc(-c2cccc(C(F)(F)F)n2)n1
Standard InChI: InChI=1S/C19H19F3N6O/c1-18(2,29)11-23-16-26-15(13-9-6-10-14(25-13)19(20,21)22)27-17(28-16)24-12-7-4-3-5-8-12/h3-10,29H,11H2,1-2H3,(H2,23,24,26,27,28)
Standard InChI Key: DHTXNDNLQILJAY-UHFFFAOYSA-N
Associated Targets(Human)
Isocitrate dehydrogenase [NADP], mitochondrial 555 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: 404.40 | Molecular Weight (Monoisotopic): 404.1572 | AlogP: 3.88 | #Rotatable Bonds: 6 |
| Polar Surface Area: 95.85 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.67 | CX Basic pKa: 4.12 | CX LogP: 4.55 | CX LogD: 4.55 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.57 | Np Likeness Score: -1.09 |
References
| 1. Che J,Huang F,Zhang M,Xu G,Qu B,Gao J,Chen B,Zhang J,Ying H,Hu Y,Hu X,Zhou Y,Gao A,Li J,Dong X. (2020) Structure-based design, synthesis and bioactivity evaluation of macrocyclic inhibitors of mutant isocitrate dehydrogenase 2 (IDH2) displaying activity in acute myeloid leukemia cells., 203 [PMID:32679449] [10.1016/j.ejmech.2020.112491] |
Source
Source(1):