ID: ALA3959603
Chembl Id: CHEMBL3959603
PubChem CID: 117876814
Max Phase: Preclinical
Molecular Formula: C29H25ClF2N6O3
Molecular Weight: 579.01
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1nc2cnc3cc(F)c(-c4ccc(Oc5ncccn5)cc4Cl)cc3c2n1[C@H]1CCN(C(=O)CCO)C[C@@H]1F
Standard InChI: InChI=1S/C29H25ClF2N6O3/c1-16-36-25-14-35-24-13-22(31)19(18-4-3-17(11-21(18)30)41-29-33-7-2-8-34-29)12-20(24)28(25)38(16)26-5-9-37(15-23(26)32)27(40)6-10-39/h2-4,7-8,11-14,23,26,39H,5-6,9-10,15H2,1H3/t23-,26-/m0/s1
Standard InChI Key: NPGSZFSWAJNVDN-OZXSUGGESA-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: 579.01 | Molecular Weight (Monoisotopic): 578.1645 | AlogP: 5.43 | #Rotatable Bonds: 6 |
| 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: | CX Basic pKa: 3.48 | CX LogP: 3.29 | CX LogD: 3.29 |
| Aromatic Rings: 5 | Heavy Atoms: 41 | QED Weighted: 0.29 | Np Likeness Score: -1.19 |
| 1. (2016) Compounds and compositions as inhibitors of MEK, |
Source(1):
