| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1684788
Max Phase: Preclinical
Molecular Formula: C31H25ClF3N5O4
Molecular Weight: 624.02
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(Cn2ncc(NC(=O)c3cc(NC(=O)c4ccc(-c5cc(C(F)(F)F)ccc5Cl)o4)ccc3C)c2N)cc1
Standard InChI: InChI=1S/C31H25ClF3N5O4/c1-17-3-7-20(38-30(42)27-12-11-26(44-27)23-13-19(31(33,34)35)6-10-24(23)32)14-22(17)29(41)39-25-15-37-40(28(25)36)16-18-4-8-21(43-2)9-5-18/h3-15H,16,36H2,1-2H3,(H,38,42)(H,39,41)
Standard InChI Key: XZNSWOVBIQKVQA-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: 624.02 | Molecular Weight (Monoisotopic): 623.1547 | AlogP: 7.27 | #Rotatable Bonds: 8 |
| Polar Surface Area: 124.41 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.55 | CX Basic pKa: 2.69 | CX LogP: 6.03 | CX LogD: 6.03 |
| Aromatic Rings: 5 | Heavy Atoms: 44 | QED Weighted: 0.17 | Np Likeness Score: -1.88 |
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):