| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3965261
Max Phase: Preclinical
Molecular Formula: C29H27ClFN7O3
Molecular Weight: 576.03
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccnc(Oc2ccc(-c3cc4c(cc3F)ncc3ncn(C5(CO)CCN(C(=O)CN)CC5)c34)c(Cl)c2)n1
Standard InChI: InChI=1S/C29H27ClFN7O3/c1-17-4-7-33-28(36-17)41-18-2-3-19(22(30)10-18)20-11-21-24(12-23(20)31)34-14-25-27(21)38(16-35-25)29(15-39)5-8-37(9-6-29)26(40)13-32/h2-4,7,10-12,14,16,39H,5-6,8-9,13,15,32H2,1H3
Standard InChI Key: GJEOVMBYLLHBCP-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: 576.03 | Molecular Weight (Monoisotopic): 575.1848 | AlogP: 4.20 | #Rotatable Bonds: 6 |
| Polar Surface Area: 132.28 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.13 | CX LogP: 1.98 | CX LogD: 1.18 |
| Aromatic Rings: 5 | Heavy Atoms: 41 | QED Weighted: 0.31 | Np Likeness Score: -1.04 |
References
| 1. (2016) Compounds and compositions as inhibitors of MEK, |
Source
Source(1):