ID: ALA3946632
Chembl Id: CHEMBL3946632
PubChem CID: 117876228
Max Phase: Preclinical
Molecular Formula: C28H23ClF2N6O6S
Molecular Weight: 645.04
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1nc2cnc3cc(F)c(-c4ccc(Oc5ncccn5)cc4Cl)cc3c2n1[C@H]1CCN(C(=O)COS(=O)(=O)O)C[C@@H]1F
Standard InChI: InChI=1S/C28H23ClF2N6O6S/c1-15-35-24-12-34-23-11-21(30)18(17-4-3-16(9-20(17)29)43-28-32-6-2-7-33-28)10-19(23)27(24)37(15)25-5-8-36(13-22(25)31)26(38)14-42-44(39,40)41/h2-4,6-7,9-12,22,25H,5,8,13-14H2,1H3,(H,39,40,41)/t22-,25-/m0/s1
Standard InChI Key: VHUWQAHBOVJNLS-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: 645.04 | Molecular Weight (Monoisotopic): 644.1056 | AlogP: 4.87 | #Rotatable Bonds: 7 |
| Polar Surface Area: 149.63 | Molecular Species: ACID | HBA: 10 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: -1.91 | CX Basic pKa: 3.48 | CX LogP: 0.57 | CX LogD: 0.73 |
| Aromatic Rings: 5 | Heavy Atoms: 44 | QED Weighted: 0.24 | Np Likeness Score: -1.11 |
| 1. (2016) Compounds and compositions as inhibitors of MEK, |
Source(1):
