| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4784579
Max Phase: Preclinical
Molecular Formula: C21H17F6N7O
Molecular Weight: 497.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1NCCCCNc2nc(nc(-c3cccc(C(F)(F)F)n3)n2)Nc2cc1cc(C(F)(F)F)c2
Standard InChI: InChI=1S/C21H17F6N7O/c22-20(23,24)12-8-11-9-13(10-12)30-19-33-16(14-4-3-5-15(31-14)21(25,26)27)32-18(34-19)29-7-2-1-6-28-17(11)35/h3-5,8-10H,1-2,6-7H2,(H,28,35)(H2,29,30,32,33,34)
Standard InChI Key: PWBJRUMMYIYWBP-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: 497.40 | Molecular Weight (Monoisotopic): 497.1399 | AlogP: 4.65 | #Rotatable Bonds: 1 |
| Polar Surface Area: 104.72 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.63 | CX Basic pKa: 4.13 | CX LogP: 4.95 | CX LogD: 4.95 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.42 | Np Likeness Score: -0.62 |
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):