| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4762182
Max Phase: Preclinical
Molecular Formula: C24H22F6N6O
Molecular Weight: 524.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1(C)CNc2nc(nc(-c3cccc(C(F)(F)F)n3)n2)Nc2cc(cc(C(F)(F)F)c2)C/C=C\CO1
Standard InChI: InChI=1S/C24H22F6N6O/c1-22(2)13-31-20-34-19(17-7-5-8-18(33-17)24(28,29)30)35-21(36-20)32-16-11-14(6-3-4-9-37-22)10-15(12-16)23(25,26)27/h3-5,7-8,10-12H,6,9,13H2,1-2H3,(H2,31,32,34,35,36)/b4-3-
Standard InChI Key: DZAZPOXLXSXHKB-ARJAWSKDSA-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: 524.47 | Molecular Weight (Monoisotopic): 524.1759 | AlogP: 6.03 | #Rotatable Bonds: 1 |
| Polar Surface Area: 84.85 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.19 | CX Basic pKa: 4.11 | CX LogP: 6.73 | CX LogD: 6.73 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.30 | Np Likeness Score: 0.00 |
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):