| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4753744
Max Phase: Preclinical
Molecular Formula: C21H16F6N6O
Molecular Weight: 482.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: FC(F)(F)c1cc2cc(c1)OC/C=C\CCNc1nc(nc(-c3cccc(C(F)(F)F)n3)n1)N2
Standard InChI: InChI=1S/C21H16F6N6O/c22-20(23,24)12-9-13-11-14(10-12)34-8-3-1-2-7-28-18-31-17(32-19(29-13)33-18)15-5-4-6-16(30-15)21(25,26)27/h1,3-6,9-11H,2,7-8H2,(H2,28,29,31,32,33)/b3-1-
Standard InChI Key: IFMMQRPFAUETKS-IWQZZHSRSA-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: 482.39 | Molecular Weight (Monoisotopic): 482.1290 | AlogP: 5.47 | #Rotatable Bonds: 1 |
| Polar Surface Area: 84.85 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.84 | CX Basic pKa: 4.12 | CX LogP: 6.01 | CX LogD: 6.01 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.35 | Np Likeness Score: -0.26 |
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):