| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4278052
Max Phase: Preclinical
Molecular Formula: C29H23ClF3N3O2
Molecular Weight: 537.97
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(NC(=O)c1ccc(-c2ccc(NC(=O)Nc3ccc(C(F)(F)F)c(Cl)c3)cc2)cc1)c1ccccc1
Standard InChI: InChI=1S/C29H23ClF3N3O2/c1-18(19-5-3-2-4-6-19)34-27(37)22-9-7-20(8-10-22)21-11-13-23(14-12-21)35-28(38)36-24-15-16-25(26(30)17-24)29(31,32)33/h2-18H,1H3,(H,34,37)(H2,35,36,38)
Standard InChI Key: AFOWXQQFXRJARZ-UHFFFAOYSA-N
Associated Targets(Human)
MX1 889 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: 537.97 | Molecular Weight (Monoisotopic): 537.1431 | AlogP: 8.16 | #Rotatable Bonds: 6 |
| Polar Surface Area: 70.23 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.39 | CX Basic pKa: | CX LogP: 7.46 | CX LogD: 7.46 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.23 | Np Likeness Score: -1.29 |
References
| 1. Ammar UM, Abdel-Maksoud MS, Oh CH.. (2018) Recent advances of RAF (rapidly accelerated fibrosarcoma) inhibitors as anti-cancer agents., 158 [PMID:30216849] [10.1016/j.ejmech.2018.09.005] |
Source
Source(1):