| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4764217
Max Phase: Preclinical
Molecular Formula: C19H18O8
Molecular Weight: 374.35
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=c1oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2c2ccccc12
Standard InChI: InChI=1S/C19H18O8/c20-8-14-15(21)16(22)17(23)19(27-14)25-9-5-6-11-10-3-1-2-4-12(10)18(24)26-13(11)7-9/h1-7,14-17,19-23H,8H2/t14-,15-,16+,17-,19-/m1/s1
Standard InChI Key: WNWBIUMUTUWNJA-OGJJZOIMSA-N
Associated Targets(non-human)
Farnesyl pyrophosphate synthase 29 Activities
Molecule Features
| Natural Product: Yes | 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: 374.35 | Molecular Weight (Monoisotopic): 374.1002 | AlogP: 0.12 | #Rotatable Bonds: 3 |
| Polar Surface Area: 129.59 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.20 | CX Basic pKa: | CX LogP: 0.35 | CX LogD: 0.35 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.38 | Np Likeness Score: 1.29 |
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):