| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4781074
Max Phase: Preclinical
Molecular Formula: C24H22F6N6
Molecular Weight: 508.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: FC(F)(F)c1cc2cc(c1)Nc1nc(nc(-c3cccc(C(F)(F)F)n3)n1)NCCCCC/C=C/C2
Standard InChI: InChI=1S/C24H22F6N6/c25-23(26,27)16-12-15-8-5-3-1-2-4-6-11-31-21-34-20(35-22(36-21)32-17(13-15)14-16)18-9-7-10-19(33-18)24(28,29)30/h3,5,7,9-10,12-14H,1-2,4,6,8,11H2,(H2,31,32,34,35,36)/b5-3+
Standard InChI Key: KHYPDHDBEOGKKR-HWKANZROSA-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: 508.47 | Molecular Weight (Monoisotopic): 508.1810 | AlogP: 6.80 | #Rotatable Bonds: 1 |
| Polar Surface Area: 75.62 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.20 | CX Basic pKa: 4.14 | CX LogP: 7.81 | CX LogD: 7.81 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.28 | Np Likeness Score: -0.18 |
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):