| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4790341
Max Phase: Preclinical
Molecular Formula: C21H18ClF3N6O
Molecular Weight: 462.86
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: FC(F)(F)c1cccc(-c2nc3nc(n2)Nc2cc(Cl)cc(c2)C/C=C\COCCN3)n1
Standard InChI: InChI=1S/C21H18ClF3N6O/c22-14-10-13-4-1-2-8-32-9-7-26-19-29-18(30-20(31-19)27-15(11-13)12-14)16-5-3-6-17(28-16)21(23,24)25/h1-3,5-6,10-12H,4,7-9H2,(H2,26,27,29,30,31)/b2-1-
Standard InChI Key: VTOBJSPIZKGERB-UPHRSURJSA-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: 462.86 | Molecular Weight (Monoisotopic): 462.1183 | AlogP: 4.89 | #Rotatable Bonds: 1 |
| Polar Surface Area: 84.85 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.16 | CX Basic pKa: 4.11 | CX LogP: 5.85 | CX LogD: 5.85 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.50 | Np Likeness Score: -0.23 |
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):