| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA591019
Max Phase: Preclinical
Molecular Formula: C17H27F2N4O4P
Molecular Weight: 420.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOP(=O)(OCC)C(F)(F)CCCCCCc1c[nH]c2c(=O)[nH]c(N)nc12
Standard InChI: InChI=1S/C17H27F2N4O4P/c1-3-26-28(25,27-4-2)17(18,19)10-8-6-5-7-9-12-11-21-14-13(12)22-16(20)23-15(14)24/h11,21H,3-10H2,1-2H3,(H3,20,22,23,24)
Standard InChI Key: YQNJUMKKHIZTJF-UHFFFAOYSA-N
Associated Targets(Human)
Purine nucleoside phosphorylase 774 Activities
Associated Targets(non-human)
Purine nucleoside phosphorylase 323 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: 420.40 | Molecular Weight (Monoisotopic): 420.1738 | AlogP: 4.19 | #Rotatable Bonds: 12 |
| Polar Surface Area: 123.09 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.23 | CX Basic pKa: 5.14 | CX LogP: 2.73 | CX LogD: 2.73 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.35 | Np Likeness Score: 0.06 |
References
| 1. Hikishima S, Hashimoto M, Magnowska L, Bzowska A, Yokomatsu T.. (2010) Structural-based design and synthesis of novel 9-deazaguanine derivatives having a phosphate mimic as multi-substrate analogue inhibitors for mammalian PNPs., 18 (6): [PMID:20189401] [10.1016/j.bmc.2010.01.062] |
Source
Source(1):