| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3971701
Max Phase: Preclinical
Molecular Formula: C29H28FN7O3
Molecular Weight: 541.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(Oc2nccc(C)n2)ccc1-c1cc2c(cc1F)ncc1ncn(C3(C)CCN(C(N)=O)CC3)c12
Standard InChI: InChI=1S/C29H28FN7O3/c1-17-6-9-32-28(35-17)40-18-4-5-19(25(12-18)39-3)20-13-21-23(14-22(20)30)33-15-24-26(21)37(16-34-24)29(2)7-10-36(11-8-29)27(31)38/h4-6,9,12-16H,7-8,10-11H2,1-3H3,(H2,31,38)
Standard InChI Key: SOLZIGXKXMEQFO-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: 541.59 | Molecular Weight (Monoisotopic): 541.2238 | AlogP: 5.18 | #Rotatable Bonds: 5 |
| Polar Surface Area: 121.28 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 3.22 | CX LogP: 2.86 | CX LogD: 2.86 |
| Aromatic Rings: 5 | Heavy Atoms: 40 | QED Weighted: 0.33 | Np Likeness Score: -0.81 |
References
| 1. (2016) Compounds and compositions as inhibitors of MEK, |
Source
Source(1):