| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4756939
Max Phase: Preclinical
Molecular Formula: C23H22F6N6O2
Molecular Weight: 528.46
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)OCCCO1
Standard InChI: InChI=1S/C23H22F6N6O2/c1-21(2)12-30-19-33-18(16-5-3-6-17(32-16)23(27,28)29)34-20(35-19)31-14-9-13(22(24,25)26)10-15(11-14)36-7-4-8-37-21/h3,5-6,9-11H,4,7-8,12H2,1-2H3,(H2,30,31,33,34,35)
Standard InChI Key: FYQLXIVNWHIVQK-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: 528.46 | Molecular Weight (Monoisotopic): 528.1708 | AlogP: 5.70 | #Rotatable Bonds: 1 |
| Polar Surface Area: 94.08 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.84 | CX Basic pKa: 4.10 | CX LogP: 5.71 | CX LogD: 5.71 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.39 | Np Likeness Score: -0.41 |
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):