| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1684794
Max Phase: Preclinical
Molecular Formula: C25H23ClN6O3
Molecular Weight: 490.95
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(Cn2ncc(NC(=O)c3cc(NC(=O)c4ccnc(Cl)c4)ccc3C)c2N)cc1
Standard InChI: InChI=1S/C25H23ClN6O3/c1-15-3-6-18(30-24(33)17-9-10-28-22(26)11-17)12-20(15)25(34)31-21-13-29-32(23(21)27)14-16-4-7-19(35-2)8-5-16/h3-13H,14,27H2,1-2H3,(H,30,33)(H,31,34)
Standard InChI Key: PTQGOVTVBLGATN-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: 490.95 | Molecular Weight (Monoisotopic): 490.1520 | AlogP: 4.38 | #Rotatable Bonds: 7 |
| Polar Surface Area: 124.16 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.69 | CX LogP: 3.53 | CX LogD: 3.53 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.33 | Np Likeness Score: -1.89 |
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):