ID: ALA5172218
Chembl Id: CHEMBL5172218
PubChem CID: 168269660
Max Phase: Preclinical
Molecular Formula: C11H8Cl2F3N3O
Molecular Weight: 326.11
Associated Items:
Canonical SMILES: COCc1cn(-c2ccc(Cl)c(C(F)(F)F)c2Cl)nn1
Standard InChI: InChI=1S/C11H8Cl2F3N3O/c1-20-5-6-4-19(18-17-6)8-3-2-7(12)9(10(8)13)11(14,15)16/h2-4H,5H2,1H3
Standard InChI Key: PCIMBYJUMICAOC-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: | 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: 326.11 | Molecular Weight (Monoisotopic): 324.9997 | AlogP: 3.74 | #Rotatable Bonds: 3 |
| Polar Surface Area: 39.94 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.72 | CX LogD: 3.72 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.86 | Np Likeness Score: -1.63 |
| 1. Willis NJ, Mahy W, Sipthorp J, Zhao Y, Woodward HL, Atkinson BN, Bayle ED, Svensson F, Frew S, Jeganathan F, Monaghan A, Benvegnù S, Jolly S, Vecchia L, Ruza RR, Kjær S, Howell S, Snijders AP, Bictash M, Salinas PC, Vincent JP, Jones EY, Whiting P, Fish PV.. (2022) Design of a Potent, Selective, and Brain-Penetrant Inhibitor of Wnt-Deactivating Enzyme Notum by Optimization of a Crystallographic Fragment Hit., 65 (10.0): [PMID:35536179] [10.1021/acs.jmedchem.2c00162] |
Source(1):
