| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4463615
Max Phase: Preclinical
Molecular Formula: C17H21F3N2O5S
Molecular Weight: 422.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCC(=O)OCSc1ccc(OC(F)(F)F)cc1C(=O)NC(C)(C)C(N)=O
Standard InChI: InChI=1S/C17H21F3N2O5S/c1-4-5-13(23)26-9-28-12-7-6-10(27-17(18,19)20)8-11(12)14(24)22-16(2,3)15(21)25/h6-8H,4-5,9H2,1-3H3,(H2,21,25)(H,22,24)
Standard InChI Key: DTQFERBABDDIOR-UHFFFAOYSA-N
Associated Targets(Human)
CEM-SS 2428 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 422.43 | Molecular Weight (Monoisotopic): 422.1123 | AlogP: 2.97 | #Rotatable Bonds: 9 |
| Polar Surface Area: 107.72 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.93 | CX Basic pKa: | CX LogP: 3.32 | CX LogD: 3.32 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.36 | Np Likeness Score: -0.92 |
References
| 1. Nikolayevskiy H, Robello M, Scerba MT, Pasternak EH, Saha M, Hartman TL, Buchholz CA, Buckheit RW, Durell SR, Appella DH.. (2019) The structure-activity profile of mercaptobenzamides' anti-HIV activity suggests that thermodynamics of metabolism is more important than binding affinity to the target., 178 [PMID:31252286] [10.1016/j.ejmech.2019.06.020] |
Source
Source(1):