| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4113313
Max Phase: Preclinical
Molecular Formula: C29H24ClF2N7O
Molecular Weight: 560.01
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccnc(Oc2ccc(-c3cc4c(cc3F)ncc3nc(C)n([C@H]5CCN(CC#N)C[C@H]5F)c34)c(Cl)c2)n1
Standard InChI: InChI=1S/C29H24ClF2N7O/c1-16-5-8-34-29(36-16)40-18-3-4-19(22(30)11-18)20-12-21-25(13-23(20)31)35-14-26-28(21)39(17(2)37-26)27-6-9-38(10-7-33)15-24(27)32/h3-5,8,11-14,24,27H,6,9-10,15H2,1-2H3/t24-,27+/m1/s1
Standard InChI Key: MBCDKSSXEBSIEN-SQHAQQRYSA-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: 560.01 | Molecular Weight (Monoisotopic): 559.1699 | AlogP: 6.35 | #Rotatable Bonds: 5 |
| Polar Surface Area: 92.75 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 4.07 | CX LogP: 4.31 | CX LogD: 4.31 |
| Aromatic Rings: 5 | Heavy Atoms: 40 | QED Weighted: 0.23 | Np Likeness Score: -1.37 |
References
| 1. (2016) Compounds and compositions as inhibitors of MEK, |
Source
Source(1):