ID: ALA4562945
Chembl Id: CHEMBL4562945
PubChem CID: 155559228
Max Phase: Preclinical
Molecular Formula: C17H10ClF5N2O2
Molecular Weight: 404.72
Molecule Type: Unknown
Associated Items:
Canonical SMILES: C[C@H]1C(=O)N(c2ccc(Cl)cc2)C(=O)N1Cc1c(F)c(F)c(F)c(F)c1F
Standard InChI: InChI=1S/C17H10ClF5N2O2/c1-7-16(26)25(9-4-2-8(18)3-5-9)17(27)24(7)6-10-11(19)13(21)15(23)14(22)12(10)20/h2-5,7H,6H2,1H3/t7-/m0/s1
Standard InChI Key: UBONKVGSVVVWRS-ZETCQYMHSA-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: Unknown | 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: 404.72 | Molecular Weight (Monoisotopic): 404.0351 | AlogP: 4.39 | #Rotatable Bonds: 3 |
| Polar Surface Area: 40.62 | Molecular Species: NEUTRAL | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.48 | CX Basic pKa: ┄ | CX LogP: 4.27 | CX LogD: 4.27 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.33 | Np Likeness Score: -0.93 |
| 1. Zhou F, Ding K, Zhou Y, Liu Y, Liu X, Zhao F, Wu Y, Zhang X, Tan Q, Xu F, Tan W, Xiao Y, Zhao S, Tao H.. (2019) Colocalization Strategy Unveils an Underside Binding Site in the Transmembrane Domain of Smoothened Receptor., 62 (21): [PMID:31408335] [10.1021/acs.jmedchem.9b00283] |
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