ID: ALA3980388
Chembl Id: CHEMBL3980388
PubChem CID: 117876252
Max Phase: Preclinical
Molecular Formula: C29H26F2N6O4
Molecular Weight: 560.56
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(Oc2ncccn2)ccc1-c1cc2c(cc1F)ncc1nc(C)n([C@H]3CCN(C(=O)CO)C[C@@H]3F)c12
Standard InChI: InChI=1S/C29H26F2N6O4/c1-16-35-24-13-34-23-12-21(30)19(18-5-4-17(10-26(18)40-2)41-29-32-7-3-8-33-29)11-20(23)28(24)37(16)25-6-9-36(14-22(25)31)27(39)15-38/h3-5,7-8,10-13,22,25,38H,6,9,14-15H2,1-2H3/t22-,25-/m0/s1
Standard InChI Key: OSISKEFYDAAFSL-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: 560.56 | Molecular Weight (Monoisotopic): 560.1984 | AlogP: 4.39 | #Rotatable Bonds: 6 |
| Polar Surface Area: 115.49 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.63 | CX Basic pKa: 3.48 | CX LogP: 2.29 | CX LogD: 2.29 |
| Aromatic Rings: 5 | Heavy Atoms: 41 | QED Weighted: 0.33 | Np Likeness Score: -0.94 |
| 1. (2016) Compounds and compositions as inhibitors of MEK, |
Source(1):
