| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4748453
Max Phase: Preclinical
Molecular Formula: C14H18Cl2N2O6
Molecular Weight: 381.21
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)/C=N/NC(=O)COc1ccc(Cl)cc1Cl
Standard InChI: InChI=1S/C14H18Cl2N2O6/c1-7(19)13(22)14(23)10(20)5-17-18-12(21)6-24-11-3-2-8(15)4-9(11)16/h2-5,7,10,13-14,19-20,22-23H,6H2,1H3,(H,18,21)/b17-5+/t7-,10-,13-,14-/m1/s1
Standard InChI Key: DIKZYYHXQDXKSW-WDVUVTOCSA-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: 381.21 | Molecular Weight (Monoisotopic): 380.0542 | AlogP: -0.06 | #Rotatable Bonds: 8 |
| Polar Surface Area: 131.61 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.54 | CX Basic pKa: 0.01 | CX LogP: -0.37 | CX LogD: -0.37 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.32 | Np Likeness Score: -0.81 |
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):