| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4779519
Max Phase: Preclinical
Molecular Formula: C22H21F3N6O
Molecular Weight: 442.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc2cc(c1)Nc1nc(nc(-c3cccc(C(F)(F)F)n3)n1)NCCOC/C=C\C2
Standard InChI: InChI=1S/C22H21F3N6O/c1-14-11-15-5-2-3-9-32-10-8-26-20-29-19(30-21(31-20)27-16(12-14)13-15)17-6-4-7-18(28-17)22(23,24)25/h2-4,6-7,11-13H,5,8-10H2,1H3,(H2,26,27,29,30,31)/b3-2-
Standard InChI Key: MRYQRIKEBQGVBJ-IHWYPQMZSA-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: 442.45 | Molecular Weight (Monoisotopic): 442.1729 | AlogP: 4.55 | #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: 12.68 | CX Basic pKa: 4.12 | CX LogP: 5.78 | CX LogD: 5.78 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.54 | Np Likeness Score: -0.12 |
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):