| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3963847
Max Phase: Preclinical
Molecular Formula: C27H23ClFN7O2
Molecular Weight: 531.98
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(n2cnc3cnc4cc(F)c(-c5ccc(Oc6ncccn6)cc5Cl)cc4c32)CCN(C(N)=O)CC1
Standard InChI: InChI=1S/C27H23ClFN7O2/c1-27(5-9-35(10-6-27)25(30)37)36-15-34-23-14-33-22-13-21(29)18(12-19(22)24(23)36)17-4-3-16(11-20(17)28)38-26-31-7-2-8-32-26/h2-4,7-8,11-15H,5-6,9-10H2,1H3,(H2,30,37)
Standard InChI Key: GXXWPISUTVICBK-UHFFFAOYSA-N
Associated Targets(Human)
Serine/threonine-protein kinase RAF and Dual specificity mitogen-activated protein kinase kinase 1 (Raf/MEK) 160 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: 531.98 | Molecular Weight (Monoisotopic): 531.1586 | AlogP: 5.52 | #Rotatable Bonds: 4 |
| Polar Surface Area: 112.05 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 3.21 | CX LogP: 3.49 | CX LogD: 3.49 |
| Aromatic Rings: 5 | Heavy Atoms: 38 | QED Weighted: 0.33 | Np Likeness Score: -1.10 |
References
| 1. (2016) Compounds and compositions as inhibitors of MEK, |
Source
Source(1):