| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4794885
Max Phase: Preclinical
Molecular Formula: C21H26O8
Molecular Weight: 406.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc2c3c(c(=O)oc12)CCCCC3
Standard InChI: InChI=1S/C21H26O8/c1-10-14(27-21-18(25)17(24)16(23)15(9-22)28-21)8-7-12-11-5-3-2-4-6-13(11)20(26)29-19(10)12/h7-8,15-18,21-25H,2-6,9H2,1H3/t15-,16-,17+,18-,21-/m1/s1
Standard InChI Key: XMAZBNRXXKJBCE-ZIKOTGLESA-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: 406.43 | Molecular Weight (Monoisotopic): 406.1628 | AlogP: 0.55 | #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: 1.29 | CX LogD: 1.29 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.43 | Np Likeness Score: 1.13 |
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):