ID: ALA5181125
Chembl Id: CHEMBL5181125
PubChem CID: 168275993
Max Phase: Preclinical
Molecular Formula: C24H31F3N4O4S
Molecular Weight: 528.60
Associated Items:
Canonical SMILES: Cn1nc(C(F)(F)F)cc1C(=O)Nc1ccc(S(=O)(=O)C2CCCC[C@H]2CCN2CCOCC2)cc1
Standard InChI: InChI=1S/C24H31F3N4O4S/c1-30-20(16-22(29-30)24(25,26)27)23(32)28-18-6-8-19(9-7-18)36(33,34)21-5-3-2-4-17(21)10-11-31-12-14-35-15-13-31/h6-9,16-17,21H,2-5,10-15H2,1H3,(H,28,32)/t17-,21?/m0/s1
Standard InChI Key: VFLFEWAMHUFDAF-PBVYKCSPSA-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: 528.60 | Molecular Weight (Monoisotopic): 528.2018 | AlogP: 3.75 | #Rotatable Bonds: 7 |
| Polar Surface Area: 93.53 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.53 | CX LogP: 3.48 | CX LogD: 3.48 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.59 | Np Likeness Score: -1.59 |
| 1. Das B, Baidya ATK, Mathew AT, Yadav AK, Kumar R.. (2022) Structural modification aimed for improving solubility of lead compounds in early phase drug discovery., 56 [PMID:35033884] [10.1016/j.bmc.2022.116614] |
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