| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3087935
Max Phase: Preclinical
Molecular Formula: C16H19N3O7P2S
Molecular Weight: 459.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)Oc1ccc(-c2cc3c(NC(P(=O)(O)O)P(=O)(O)O)ncnc3s2)cc1
Standard InChI: InChI=1S/C16H19N3O7P2S/c1-9(2)26-11-5-3-10(4-6-11)13-7-12-14(17-8-18-15(12)29-13)19-16(27(20,21)22)28(23,24)25/h3-9,16H,1-2H3,(H,17,18,19)(H2,20,21,22)(H2,23,24,25)
Standard InChI Key: QNLZGVQZBSCPCU-UHFFFAOYSA-N
Associated Targets(Human)
Geranylgeranyl pyrophosphate synthetase 715 Activities
Farnesyl diphosphate synthase 1240 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 459.36 | Molecular Weight (Monoisotopic): 459.0419 | AlogP: 3.20 | #Rotatable Bonds: 7 |
| Polar Surface Area: 162.10 | Molecular Species: ACID | HBA: 7 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 0.88 | CX Basic pKa: 3.94 | CX LogP: 0.06 | CX LogD: -2.81 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.33 | Np Likeness Score: -1.10 |
References
| 1. Leung CY, Park J, De Schutter JW, Sebag M, Berghuis AM, Tsantrizos YS.. (2013) Thienopyrimidine bisphosphonate (ThPBP) inhibitors of the human farnesyl pyrophosphate synthase: optimization and characterization of the mode of inhibition., 56 (20): [PMID:23998921] [10.1021/jm400946f] |
Source
Source(1):