| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1684817
Max Phase: Preclinical
Molecular Formula: C25H23F3N8O3
Molecular Weight: 540.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(Cn2ncc(NC(=O)c3ccc(NC(=O)Nc4nccc(C(F)(F)F)n4)cc3C)c2N)cc1
Standard InChI: InChI=1S/C25H23F3N8O3/c1-14-11-16(32-24(38)35-23-30-10-9-20(34-23)25(26,27)28)5-8-18(14)22(37)33-19-12-31-36(21(19)29)13-15-3-6-17(39-2)7-4-15/h3-12H,13,29H2,1-2H3,(H,33,37)(H2,30,32,34,35,38)
Standard InChI Key: XTKCXDSRAGBORX-UHFFFAOYSA-N
Associated Targets(Human)
HS27 243 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 540.51 | Molecular Weight (Monoisotopic): 540.1845 | AlogP: 4.54 | #Rotatable Bonds: 7 |
| Polar Surface Area: 149.08 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.36 | CX Basic pKa: 2.69 | CX LogP: 4.00 | CX LogD: 4.00 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.27 | Np Likeness Score: -1.91 |
References
| 1. Kim MH, Kim M, Yu H, Kim H, Yoo KH, Sim T, Hah JM.. (2011) Structure based design and syntheses of amino-1H-pyrazole amide derivatives as selective Raf kinase inhibitors in melanoma cells., 19 (6): [PMID:21353571] [10.1016/j.bmc.2011.01.067] |
Source
Source(1):