ID: ALA3933169
Chembl Id: CHEMBL3933169
PubChem CID: 117876733
Max Phase: Preclinical
Molecular Formula: C28H23ClF2N6O2
Molecular Weight: 548.98
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1nc2cnc3cc(F)c(-c4ccc(Oc5ncccn5)cc4Cl)cc3c2n1C1CCN(C(=O)CF)CC1
Standard InChI: InChI=1S/C28H23ClF2N6O2/c1-16-35-25-15-34-24-13-23(31)20(19-4-3-18(11-22(19)29)39-28-32-7-2-8-33-28)12-21(24)27(25)37(16)17-5-9-36(10-6-17)26(38)14-30/h2-4,7-8,11-13,15,17H,5-6,9-10,14H2,1H3
Standard InChI Key: MMAPEUSUQBHKFB-UHFFFAOYSA-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: 548.98 | Molecular Weight (Monoisotopic): 548.1539 | AlogP: 6.07 | #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: 3.50 | CX LogP: 3.74 | CX LogD: 3.74 |
| Aromatic Rings: 5 | Heavy Atoms: 39 | QED Weighted: 0.26 | Np Likeness Score: -1.42 |
| 1. (2016) Compounds and compositions as inhibitors of MEK, |
Source(1):
