ID: ALA3937201
Chembl Id: CHEMBL3937201
PubChem CID: 117876236
Max Phase: Preclinical
Molecular Formula: C28H25ClFN7O3
Molecular Weight: 562.01
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1nc2cnc3cc(F)c(-c4ccc(Oc5nccn(C)c5=O)cc4Cl)cc3c2n1C1CCN(C(N)=O)CC1
Standard InChI: InChI=1S/C28H25ClFN7O3/c1-15-34-24-14-33-23-13-22(30)19(12-20(23)25(24)37(15)16-5-8-36(9-6-16)28(31)39)18-4-3-17(11-21(18)29)40-26-27(38)35(2)10-7-32-26/h3-4,7,10-14,16H,5-6,8-9H2,1-2H3,(H2,31,39)
Standard InChI Key: HLZILPFHOWGJFB-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: 562.01 | Molecular Weight (Monoisotopic): 561.1691 | AlogP: 4.95 | #Rotatable Bonds: 4 |
| Polar Surface Area: 121.16 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.50 | CX LogP: 2.71 | CX LogD: 2.71 |
| Aromatic Rings: 5 | Heavy Atoms: 40 | QED Weighted: 0.33 | Np Likeness Score: -1.41 |
| 1. (2016) Compounds and compositions as inhibitors of MEK, |
Source(1):
