| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4444067
Max Phase: Preclinical
Molecular Formula: C24H25F3N6O2
Molecular Weight: 486.50
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ncn3c2CCc2cc(C(F)(F)F)ccc2-3)n1
Standard InChI: InChI=1S/C24H25F3N6O2/c1-13(2)19-11-35-23(34)33(19)20-8-9-28-22(31-20)30-14(3)21-18-6-4-15-10-16(24(25,26)27)5-7-17(15)32(18)12-29-21/h5,7-10,12-14,19H,4,6,11H2,1-3H3,(H,28,30,31)/t14-,19+/m0/s1
Standard InChI Key: SGRDMAABBSGQMJ-IFXJQAMLSA-N
Associated Targets(Human)
IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 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: 486.50 | Molecular Weight (Monoisotopic): 486.1991 | AlogP: 4.93 | #Rotatable Bonds: 5 |
| Polar Surface Area: 85.17 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.38 | CX Basic pKa: 5.76 | CX LogP: 4.99 | CX LogD: 4.98 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.55 | Np Likeness Score: -0.89 |
References
| 1. Cao H, Zhu G, Sun L, Chen G, Ma X, Luo X, Zhu J.. (2019) Discovery of new small molecule inhibitors targeting isocitrate dehydrogenase 1 (IDH1) with blood-brain barrier penetration., 183 [PMID:31561044] [10.1016/j.ejmech.2019.111694] |
Source
Source(1):