ID: ALA3940408
Chembl Id: CHEMBL3940408
PubChem CID: 117892682
Max Phase: Preclinical
Molecular Formula: C28H24ClF2N7O4
Molecular Weight: 595.99
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ncnc(Oc2ccc(-c3cc4c(cc3F)ncc3nc(C)n([C@H]5CCN(C(=O)CO)C[C@@H]5F)c34)c(Cl)c2)n1
Standard InChI: InChI=1S/C28H24ClF2N7O4/c1-14-35-23-10-32-22-9-20(30)17(16-4-3-15(7-19(16)29)42-28-34-13-33-27(36-28)41-2)8-18(22)26(23)38(14)24-5-6-37(11-21(24)31)25(40)12-39/h3-4,7-10,13,21,24,39H,5-6,11-12H2,1-2H3/t21-,24-/m0/s1
Standard InChI Key: GSLOARSKTZJLMH-URXFXBBRSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 595.99 | Molecular Weight (Monoisotopic): 595.1546 | AlogP: 4.44 | #Rotatable Bonds: 6 |
| Polar Surface Area: 128.38 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.63 | CX Basic pKa: 3.48 | CX LogP: 3.38 | CX LogD: 3.38 |
| Aromatic Rings: 5 | Heavy Atoms: 42 | QED Weighted: 0.30 | Np Likeness Score: -1.06 |
| 1. (2016) Compounds and compositions as inhibitors of MEK, |
Source(1):
