| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1684787
Max Phase: Preclinical
Molecular Formula: C30H26F3N7O3
Molecular Weight: 589.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(Cn2ncc(NC(=O)c3ccc(NC(=O)c4cnn(-c5ccccc5)c4C(F)(F)F)cc3C)c2N)cc1
Standard InChI: InChI=1S/C30H26F3N7O3/c1-18-14-20(37-29(42)24-15-36-40(26(24)30(31,32)33)21-6-4-3-5-7-21)10-13-23(18)28(41)38-25-16-35-39(27(25)34)17-19-8-11-22(43-2)12-9-19/h3-16H,17,34H2,1-2H3,(H,37,42)(H,38,41)
Standard InChI Key: YGMMDPHAVQWQMR-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: 589.58 | Molecular Weight (Monoisotopic): 589.2049 | AlogP: 5.54 | #Rotatable Bonds: 8 |
| Polar Surface Area: 129.09 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.68 | CX Basic pKa: 2.69 | CX LogP: 4.81 | CX LogD: 4.81 |
| Aromatic Rings: 5 | Heavy Atoms: 43 | QED Weighted: 0.22 | Np Likeness Score: -1.81 |
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):