| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3966473
Max Phase: Preclinical
Molecular Formula: C29H28ClFN6O2
Molecular Weight: 547.03
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccnc(Oc2ccc(-c3cc4c(cc3F)ncc3ncn(C5(C)CCN(CCO)CC5)c34)c(Cl)c2)n1
Standard InChI: InChI=1S/C29H28ClFN6O2/c1-18-5-8-32-28(35-18)39-19-3-4-20(23(30)13-19)21-14-22-25(15-24(21)31)33-16-26-27(22)37(17-34-26)29(2)6-9-36(10-7-29)11-12-38/h3-5,8,13-17,38H,6-7,9-12H2,1-2H3
Standard InChI Key: SRJGYTJLHCQTJK-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: 547.03 | Molecular Weight (Monoisotopic): 546.1946 | AlogP: 5.74 | #Rotatable Bonds: 6 |
| Polar Surface Area: 89.19 | Molecular Species: BASE | HBA: 8 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 9.27 | CX LogP: 4.04 | CX LogD: 2.18 |
| Aromatic Rings: 5 | Heavy Atoms: 39 | QED Weighted: 0.29 | Np Likeness Score: -1.03 |
References
| 1. (2016) Compounds and compositions as inhibitors of MEK, |
Source
Source(1):