| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4111863
Max Phase: Preclinical
Molecular Formula: C28H23ClF2N6O3
Molecular Weight: 564.98
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc2cnc3cc(F)c(-c4ccc(Oc5ncccn5)cc4Cl)cc3c2n1C1CCN(C(=O)CO)C[C@H]1F
Standard InChI: InChI=1S/C28H23ClF2N6O3/c1-15-35-24-12-34-23-11-21(30)18(17-4-3-16(9-20(17)29)40-28-32-6-2-7-33-28)10-19(23)27(24)37(15)25-5-8-36(13-22(25)31)26(39)14-38/h2-4,6-7,9-12,22,25,38H,5,8,13-14H2,1H3/t22-,25?/m1/s1
Standard InChI Key: WZZBNLYBHUDSHF-UFUCKMQHSA-N
Associated Targets(Human)
Serine/threonine-protein kinase RAF and Dual specificity mitogen-activated protein kinase kinase 1 (Raf/MEK) 160 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 564.98 | Molecular Weight (Monoisotopic): 564.1488 | AlogP: 5.04 | #Rotatable Bonds: 5 |
| Polar Surface Area: 106.26 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.63 | CX Basic pKa: 3.48 | CX LogP: 3.05 | CX LogD: 3.05 |
| Aromatic Rings: 5 | Heavy Atoms: 40 | QED Weighted: 0.32 | Np Likeness Score: -1.22 |
References
| 1. (2016) Compounds and compositions as inhibitors of MEK, |
Source
Source(1):