ID: ALA3923663
Chembl Id: CHEMBL3923663
PubChem CID: 117892679
Max Phase: Preclinical
Molecular Formula: C28H22ClF2N7O
Molecular Weight: 545.98
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1nc2cnc3cc(F)c(-c4ccc(Oc5ncccn5)cc4Cl)cc3c2n1[C@H]1CCN(CC#N)CC1F
Standard InChI: InChI=1S/C28H22ClF2N7O/c1-16-36-25-14-35-24-13-22(30)19(18-4-3-17(11-21(18)29)39-28-33-7-2-8-34-28)12-20(24)27(25)38(16)26-5-9-37(10-6-32)15-23(26)31/h2-4,7-8,11-14,23,26H,5,9-10,15H2,1H3/t23?,26-/m0/s1
Standard InChI Key: WBAHMOJHMNNARC-NASUQTAISA-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: 545.98 | Molecular Weight (Monoisotopic): 545.1542 | AlogP: 6.04 | #Rotatable Bonds: 5 |
| Polar Surface Area: 92.75 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 4.07 | CX LogP: 4.18 | CX LogD: 4.18 |
| Aromatic Rings: 5 | Heavy Atoms: 39 | QED Weighted: 0.25 | Np Likeness Score: -1.42 |
| 1. (2016) Compounds and compositions as inhibitors of MEK, |
Source(1):
