| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4550499
Max Phase: Preclinical
Molecular Formula: C21H19FN3O3PS
Molecular Weight: 443.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-c2cc3c(N[C@@H](Cc4cccc(F)c4)P(=O)(O)O)ncnc3s2)cc1
Standard InChI: InChI=1S/C21H19FN3O3PS/c1-13-5-7-15(8-6-13)18-11-17-20(23-12-24-21(17)30-18)25-19(29(26,27)28)10-14-3-2-4-16(22)9-14/h2-9,11-12,19H,10H2,1H3,(H,23,24,25)(H2,26,27,28)/t19-/m1/s1
Standard InChI Key: ASWGUDOBPNZODI-LJQANCHMSA-N
Associated Targets(Human)
Farnesyl diphosphate synthase 1240 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: 443.44 | Molecular Weight (Monoisotopic): 443.0869 | AlogP: 4.96 | #Rotatable Bonds: 6 |
| Polar Surface Area: 95.34 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.43 | CX Basic pKa: 3.92 | CX LogP: 2.09 | CX LogD: 1.93 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.36 | Np Likeness Score: -1.36 |
References
| 1. Feng Y, Park J, Li SG, Boutin R, Viereck P, Schilling MA, Berghuis AM, Tsantrizos YS.. (2019) Chirality-Driven Mode of Binding of α-Aminophosphonic Acid-Based Allosteric Inhibitors of the Human Farnesyl Pyrophosphate Synthase (hFPPS)., 62 (21): [PMID:31577901] [10.1021/acs.jmedchem.9b01104] |
Source
Source(1):