| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4761604
Max Phase: Preclinical
Molecular Formula: C16H22N4O5S2
Molecular Weight: 414.51
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CNS(=O)(=O)c1cn(CC(=O)Nc2cc(C)cc(C)c2)cc1S(=O)(=O)NC
Standard InChI: InChI=1S/C16H22N4O5S2/c1-11-5-12(2)7-13(6-11)19-16(21)10-20-8-14(26(22,23)17-3)15(9-20)27(24,25)18-4/h5-9,17-18H,10H2,1-4H3,(H,19,21)
Standard InChI Key: BYZLJWQEZWFJFE-UHFFFAOYSA-N
Associated Targets(non-human)
Farnesyl pyrophosphate synthase 29 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: 414.51 | Molecular Weight (Monoisotopic): 414.1032 | AlogP: 0.56 | #Rotatable Bonds: 7 |
| Polar Surface Area: 126.37 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.74 | CX Basic pKa: | CX LogP: 0.88 | CX LogD: 0.86 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.61 | Np Likeness Score: -1.49 |
References
| 1. Liu Q,Miao Y,Wang X,Lv G,Peng Y,Li K,Li M,Qiu L,Lin J. (2020) Structure-based virtual screening and biological evaluation of novel non-bisphosphonate farnesyl pyrophosphate synthase inhibitors., 186 [PMID:31785819] [10.1016/j.ejmech.2019.111905] |
Source
Source(1):