| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1684803
Max Phase: Preclinical
Molecular Formula: C26H24Cl2N6O3
Molecular Weight: 539.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(Cn2ncc(NC(=O)c3cc(NC(=O)Nc4c(Cl)cccc4Cl)ccc3C)c2N)cc1
Standard InChI: InChI=1S/C26H24Cl2N6O3/c1-15-6-9-17(31-26(36)33-23-20(27)4-3-5-21(23)28)12-19(15)25(35)32-22-13-30-34(24(22)29)14-16-7-10-18(37-2)11-8-16/h3-13H,14,29H2,1-2H3,(H,32,35)(H2,31,33,36)
Standard InChI Key: NSUZTBGRKOIXOR-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: 539.42 | Molecular Weight (Monoisotopic): 538.1287 | AlogP: 6.03 | #Rotatable Bonds: 7 |
| Polar Surface Area: 123.30 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.28 | CX Basic pKa: 2.69 | CX LogP: 5.19 | CX LogD: 5.19 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.23 | Np Likeness Score: -1.86 |
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):