ID: ALA4450332
Chembl Id: CHEMBL4450332
PubChem CID: 155521247
Max Phase: Preclinical
Molecular Formula: C24H26Cl2F6N3S+
Molecular Weight: 573.45
Molecule Type: Unknown
Associated Items:
Canonical SMILES: C[N+](C)(CCCNc1cc(F)ccc1Nc1ccc(S(F)(F)(F)(F)F)cc1)Cc1ccc(Cl)c(Cl)c1
Standard InChI: InChI=1S/C24H26Cl2F6N3S/c1-35(2,16-17-4-10-21(25)22(26)14-17)13-3-12-33-24-15-18(27)5-11-23(24)34-19-6-8-20(9-7-19)36(28,29,30,31)32/h4-11,14-15,33-34H,3,12-13,16H2,1-2H3/q+1
Standard InChI Key: WNWHYRKSDJAVPC-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: 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: 573.45 | Molecular Weight (Monoisotopic): 572.1123 | AlogP: 9.61 | #Rotatable Bonds: 10 |
| Polar Surface Area: 24.06 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: ┄ | CX Basic pKa: 3.44 | CX LogP: 3.16 | CX LogD: 3.16 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.14 | Np Likeness Score: -0.92 |
| 1. Meanwell NA.. (2018) Fluorine and Fluorinated Motifs in the Design and Application of Bioisosteres for Drug Design., 61 (14): [PMID:29400967] [10.1021/acs.jmedchem.7b01788] |
Source(1):
