| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3980017
Max Phase: Preclinical
Molecular Formula: C31H28ClFN6O3
Molecular Weight: 587.06
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc2cnc3cc(F)c(-c4ccc(Oc5nccc(C6CC6)n5)cc4Cl)cc3c2n1C1CCN(C(=O)CO)CC1
Standard InChI: InChI=1S/C31H28ClFN6O3/c1-17-36-28-15-35-27-14-25(33)22(13-23(27)30(28)39(17)19-7-10-38(11-8-19)29(41)16-40)21-5-4-20(12-24(21)32)42-31-34-9-6-26(37-31)18-2-3-18/h4-6,9,12-15,18-19,40H,2-3,7-8,10-11,16H2,1H3
Standard InChI Key: HBRLHEXMNQENQM-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: 587.06 | Molecular Weight (Monoisotopic): 586.1895 | AlogP: 5.97 | #Rotatable Bonds: 6 |
| 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: 13.63 | CX Basic pKa: 3.51 | CX LogP: 3.76 | CX LogD: 3.76 |
| Aromatic Rings: 5 | Heavy Atoms: 42 | QED Weighted: 0.26 | Np Likeness Score: -1.16 |
References
| 1. (2016) Compounds and compositions as inhibitors of MEK, |
Source
Source(1):