| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4476025
Max Phase: Preclinical
Molecular Formula: C21H18F4N6O2S
Molecular Weight: 494.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1ncn2c1sc1cc(C(F)(F)F)ccc12
Standard InChI: InChI=1S/C21H18F4N6O2S/c1-10(22)14-8-33-20(32)31(14)16-5-6-26-19(29-16)28-11(2)17-18-30(9-27-17)13-4-3-12(21(23,24)25)7-15(13)34-18/h3-7,9-11,14H,8H2,1-2H3,(H,26,28,29)/t10-,11-,14+/m0/s1
Standard InChI Key: RNLIBAZSDBDBSR-COPLHBTASA-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: 494.47 | Molecular Weight (Monoisotopic): 494.1148 | AlogP: 5.21 | #Rotatable Bonds: 5 |
| Polar Surface Area: 84.65 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.35 | CX Basic pKa: 5.13 | CX LogP: 3.97 | CX LogD: 3.97 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.38 | Np Likeness Score: -1.33 |
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):