| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1684816
Max Phase: Preclinical
Molecular Formula: C24H25N7O4
Molecular Weight: 475.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(Cn2ncc(NC(=O)c3cc(NC(=O)Nc4cc(C)no4)ccc3C)c2N)cc1
Standard InChI: InChI=1S/C24H25N7O4/c1-14-4-7-17(27-24(33)29-21-10-15(2)30-35-21)11-19(14)23(32)28-20-12-26-31(22(20)25)13-16-5-8-18(34-3)9-6-16/h4-12H,13,25H2,1-3H3,(H,28,32)(H2,27,29,33)
Standard InChI Key: OUDIZFGOTMDWDV-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: 475.51 | Molecular Weight (Monoisotopic): 475.1968 | AlogP: 4.02 | #Rotatable Bonds: 7 |
| Polar Surface Area: 149.33 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.08 | CX Basic pKa: 2.69 | CX LogP: 2.56 | CX LogD: 2.11 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.32 | Np Likeness Score: -2.07 |
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):