| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3964315
Max Phase: Preclinical
Molecular Formula: C30H25ClF2N6O4
Molecular Weight: 607.02
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)OCC(=O)N1CC[C@H](n2c(C)nc3cnc4cc(F)c(-c5ccc(Oc6ncccn6)cc5Cl)cc4c32)[C@@H](F)C1
Standard InChI: InChI=1S/C30H25ClF2N6O4/c1-16-37-26-13-36-25-12-23(32)20(19-5-4-18(10-22(19)31)43-30-34-7-3-8-35-30)11-21(25)29(26)39(16)27-6-9-38(14-24(27)33)28(41)15-42-17(2)40/h3-5,7-8,10-13,24,27H,6,9,14-15H2,1-2H3/t24-,27-/m0/s1
Standard InChI Key: SNGHTNLILPLJFU-IGKIAQTJSA-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: 607.02 | Molecular Weight (Monoisotopic): 606.1594 | AlogP: 5.61 | #Rotatable Bonds: 6 |
| Polar Surface Area: 112.33 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 3.48 | CX LogP: 3.49 | CX LogD: 3.49 |
| Aromatic Rings: 5 | Heavy Atoms: 43 | QED Weighted: 0.23 | Np Likeness Score: -1.20 |
References
| 1. (2016) Compounds and compositions as inhibitors of MEK, |
Source
Source(1):