ID: ALA3960631
Chembl Id: CHEMBL3960631
PubChem CID: 117876823
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)[C@H](C)O)C[C@@H]1F
Standard InChI: InChI=1S/C29H25ClF2N6O3/c1-15(39)28(40)37-9-6-26(23(32)14-37)38-16(2)36-25-13-35-24-12-22(31)19(11-20(24)27(25)38)18-5-4-17(10-21(18)30)41-29-33-7-3-8-34-29/h3-5,7-8,10-13,15,23,26,39H,6,9,14H2,1-2H3/t15-,23-,26-/m0/s1
Standard InChI Key: NKBBVJCVVWSTFD-UVJUKZLASA-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: 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: 13.47 | CX Basic pKa: 3.48 | CX LogP: 3.62 | CX LogD: 3.62 |
| Aromatic Rings: 5 | Heavy Atoms: 41 | QED Weighted: 0.30 | Np Likeness Score: -1.22 |
| 1. (2016) Compounds and compositions as inhibitors of MEK, |
Source(1):
