ID: ALA3922238
Chembl Id: CHEMBL3922238
PubChem CID: 117876740
Max Phase: Preclinical
Molecular Formula: C28H22ClF3N6O2
Molecular Weight: 566.97
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1nc2cnc3cc(F)c(-c4ccc(Oc5ncccn5)cc4Cl)cc3c2n1[C@H]1CCN(C(=O)CF)C[C@@H]1F
Standard InChI: InChI=1S/C28H22ClF3N6O2/c1-15-36-24-13-35-23-11-21(31)18(17-4-3-16(9-20(17)29)40-28-33-6-2-7-34-28)10-19(23)27(24)38(15)25-5-8-37(14-22(25)32)26(39)12-30/h2-4,6-7,9-11,13,22,25H,5,8,12,14H2,1H3/t22-,25-/m0/s1
Standard InChI Key: ZHSZRLNZUKRCPI-DHLKQENFSA-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: 566.97 | Molecular Weight (Monoisotopic): 566.1445 | AlogP: 6.02 | #Rotatable Bonds: 5 |
| Polar Surface Area: 86.03 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 3.48 | CX LogP: 3.94 | CX LogD: 3.94 |
| Aromatic Rings: 5 | Heavy Atoms: 40 | QED Weighted: 0.26 | Np Likeness Score: -1.32 |
| 1. (2016) Compounds and compositions as inhibitors of MEK, |
Source(1):
