| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3976243
Max Phase: Preclinical
Molecular Formula: C29H26ClFN6O3
Molecular Weight: 561.02
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc2cnc3cc(F)c(-c4ccc(Oc5ncccn5)cc4Cl)cc3c2n1C1CCN(C(=O)C(C)O)CC1
Standard InChI: InChI=1S/C29H26ClFN6O3/c1-16(38)28(39)36-10-6-18(7-11-36)37-17(2)35-26-15-34-25-14-24(31)21(13-22(25)27(26)37)20-5-4-19(12-23(20)30)40-29-32-8-3-9-33-29/h3-5,8-9,12-16,18,38H,6-7,10-11H2,1-2H3
Standard InChI Key: OCMLTNFXMKEHJW-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: 561.02 | Molecular Weight (Monoisotopic): 560.1739 | AlogP: 5.48 | #Rotatable Bonds: 5 |
| Polar Surface Area: 106.26 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.48 | CX Basic pKa: 3.50 | CX LogP: 3.42 | CX LogD: 3.42 |
| Aromatic Rings: 5 | Heavy Atoms: 40 | QED Weighted: 0.30 | Np Likeness Score: -1.37 |
References
| 1. (2016) Compounds and compositions as inhibitors of MEK, |
Source
Source(1):