| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4115426
Max Phase: Preclinical
Molecular Formula: C29H25F2N7O2
Molecular Weight: 541.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(Oc2ncccn2)ccc1-c1cc2c(cc1F)ncc1nc(C)n([C@H]3CCN(CC#N)C[C@H]3F)c12
Standard InChI: InChI=1S/C29H25F2N7O2/c1-17-36-25-15-35-24-14-22(30)20(19-5-4-18(12-27(19)39-2)40-29-33-8-3-9-34-29)13-21(24)28(25)38(17)26-6-10-37(11-7-32)16-23(26)31/h3-5,8-9,12-15,23,26H,6,10-11,16H2,1-2H3/t23-,26+/m1/s1
Standard InChI Key: GTKJOUZHAZVXFH-BVAGGSTKSA-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: 541.56 | Molecular Weight (Monoisotopic): 541.2038 | AlogP: 5.40 | #Rotatable Bonds: 6 |
| Polar Surface Area: 101.98 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 4.07 | CX LogP: 3.42 | CX LogD: 3.42 |
| Aromatic Rings: 5 | Heavy Atoms: 40 | QED Weighted: 0.26 | Np Likeness Score: -1.13 |
References
| 1. (2016) Compounds and compositions as inhibitors of MEK, |
Source
Source(1):