| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4754521
Max Phase: Preclinical
Molecular Formula: C23H22F6N6O
Molecular Weight: 512.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=CCOC(C)(C)CNc1nc(Nc2cccc(C(F)(F)F)c2)nc(-c2cccc(C(F)(F)F)n2)n1
Standard InChI: InChI=1S/C23H22F6N6O/c1-4-11-36-21(2,3)13-30-19-33-18(16-9-6-10-17(32-16)23(27,28)29)34-20(35-19)31-15-8-5-7-14(12-15)22(24,25)26/h4-10,12H,1,11,13H2,2-3H3,(H2,30,31,33,34,35)
Standard InChI Key: VQEOXITYZCCONL-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: 512.46 | Molecular Weight (Monoisotopic): 512.1759 | AlogP: 6.11 | #Rotatable Bonds: 9 |
| 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: 12.28 | CX Basic pKa: 4.11 | CX LogP: 6.74 | CX LogD: 6.74 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.26 | Np Likeness Score: -1.11 |
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):