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ID: ALA4065728
Max Phase: Preclinical
Molecular Formula: C16H14FN2O5P
Molecular Weight: 364.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)C(F)(Cc1c(-c2ccccc2)nc2ccccn12)P(=O)(O)O
Standard InChI: InChI=1S/C16H14FN2O5P/c17-16(15(20)21,25(22,23)24)10-12-14(11-6-2-1-3-7-11)18-13-8-4-5-9-19(12)13/h1-9H,10H2,(H,20,21)(H2,22,23,24)
Standard InChI Key: XJPCDXSGCUVWJG-UHFFFAOYSA-N
Associated Targets(Human)
HeLa 62764 Activities
Geranylgeranyl transferase type I 851 Activities
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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: 364.27 | Molecular Weight (Monoisotopic): 364.0624 | AlogP: 2.47 | #Rotatable Bonds: 5 |
| Polar Surface Area: 112.13 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 0.96 | CX Basic pKa: 5.18 | CX LogP: -0.17 | CX LogD: -3.32 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.60 | Np Likeness Score: -1.15 |
References
| 1. Kaźmierczak A, Kusy D, Niinivehmas SP, Gmach J, Joachimiak Ł, Pentikäinen OT, Gendaszewska-Darmach E, Błażewska KM.. (2017) Identification of the Privileged Position in the Imidazo[1,2-a]pyridine Ring of Phosphonocarboxylates for Development of Rab Geranylgeranyl Transferase (RGGT) Inhibitors., 60 (21): [PMID:28953373] [10.1021/acs.jmedchem.7b00811] |
Source
Source(1):