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ID: ALA4068764
Max Phase: Preclinical
Molecular Formula: C16H15N2O4P
Molecular Weight: 330.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)C(Cc1cnc2ccccn12)P(=O)(O)c1ccccc1
Standard InChI: InChI=1S/C16H15N2O4P/c19-16(20)14(23(21,22)13-6-2-1-3-7-13)10-12-11-17-15-8-4-5-9-18(12)15/h1-9,11,14H,10H2,(H,19,20)(H,21,22)
Standard InChI Key: BRWOXLWVXAIOLS-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: 330.28 | Molecular Weight (Monoisotopic): 330.0769 | AlogP: 1.93 | #Rotatable Bonds: 5 |
| Polar Surface Area: 91.90 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.54 | CX Basic pKa: 6.13 | CX LogP: -0.52 | CX LogD: -3.71 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.70 | Np Likeness Score: -0.80 |
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):