| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4753538
Max Phase: Preclinical
Molecular Formula: C19H16N2O5
Molecular Weight: 352.35
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(CC1(O)C(=O)Nc2ccccc21)CC1(O)C(=O)Nc2ccccc21
Standard InChI: InChI=1S/C19H16N2O5/c22-11(9-18(25)12-5-1-3-7-14(12)20-16(18)23)10-19(26)13-6-2-4-8-15(13)21-17(19)24/h1-8,25-26H,9-10H2,(H,20,23)(H,21,24)
Standard InChI Key: ROCVBZTWTGXHKR-UHFFFAOYSA-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: 352.35 | Molecular Weight (Monoisotopic): 352.1059 | AlogP: 1.02 | #Rotatable Bonds: 4 |
| Polar Surface Area: 115.73 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.24 | CX Basic pKa: | CX LogP: 0.85 | CX LogD: 0.85 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.66 | Np Likeness Score: 0.37 |
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):