ID: ALA3934047
Chembl Id: CHEMBL3934047
PubChem CID: 117892681
Max Phase: Preclinical
Molecular Formula: C27H22ClF2N7O2
Molecular Weight: 549.97
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1nc2cnc3cc(F)c(-c4ccc(Oc5ncccn5)cc4Cl)cc3c2n1[C@H]1CCN(C(N)=O)C[C@@H]1F
Standard InChI: InChI=1S/C27H22ClF2N7O2/c1-14-35-23-12-34-22-11-20(29)17(16-4-3-15(9-19(16)28)39-27-32-6-2-7-33-27)10-18(22)25(23)37(14)24-5-8-36(26(31)38)13-21(24)30/h2-4,6-7,9-12,21,24H,5,8,13H2,1H3,(H2,31,38)/t21-,24-/m0/s1
Standard InChI Key: XVCILAYDBYHBID-URXFXBBRSA-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: 549.97 | Molecular Weight (Monoisotopic): 549.1492 | AlogP: 5.60 | #Rotatable Bonds: 4 |
| Polar Surface Area: 112.05 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 3.48 | CX LogP: 3.53 | CX LogD: 3.53 |
| Aromatic Rings: 5 | Heavy Atoms: 39 | QED Weighted: 0.31 | Np Likeness Score: -1.33 |
| 1. (2016) Compounds and compositions as inhibitors of MEK, |
Source(1):
