| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1684808
Max Phase: Preclinical
Molecular Formula: C26H25ClN6O3
Molecular Weight: 504.98
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(Cn2ncc(NC(=O)c3ccc(NC(=O)Nc4ccc(Cl)cc4)cc3C)c2N)cc1
Standard InChI: InChI=1S/C26H25ClN6O3/c1-16-13-20(31-26(35)30-19-7-5-18(27)6-8-19)9-12-22(16)25(34)32-23-14-29-33(24(23)28)15-17-3-10-21(36-2)11-4-17/h3-14H,15,28H2,1-2H3,(H,32,34)(H2,30,31,35)
Standard InChI Key: AACWFAGQTUUBNQ-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: 504.98 | Molecular Weight (Monoisotopic): 504.1677 | AlogP: 5.38 | #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: 11.25 | CX Basic pKa: 2.69 | CX LogP: 4.58 | CX LogD: 4.58 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.27 | Np Likeness Score: -1.77 |
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):