| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4782130
Max Phase: Preclinical
Molecular Formula: C22H18F6N6O2
Molecular Weight: 512.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1OCCCCCNc2nc(nc(-c3cccc(C(F)(F)F)n3)n2)Nc2cc1cc(C(F)(F)F)c2
Standard InChI: InChI=1S/C22H18F6N6O2/c23-21(24,25)13-9-12-10-14(11-13)30-20-33-17(15-5-4-6-16(31-15)22(26,27)28)32-19(34-20)29-7-2-1-3-8-36-18(12)35/h4-6,9-11H,1-3,7-8H2,(H2,29,30,32,33,34)
Standard InChI Key: LUGOCBFCKUBNQN-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: 512.41 | Molecular Weight (Monoisotopic): 512.1395 | AlogP: 5.47 | #Rotatable Bonds: 1 |
| Polar Surface Area: 101.92 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.48 | CX Basic pKa: 4.12 | CX LogP: 6.01 | CX LogD: 6.01 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.33 | Np Likeness Score: -0.51 |
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):