| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1766199
Max Phase: Preclinical
Molecular Formula: C12H18FN6O4P
Molecular Weight: 360.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CCNc1nc(N)nc2c1ncn2C[C@@H](CF)OCP(=O)(O)O
Standard InChI: InChI=1S/C12H18FN6O4P/c1-2-3-15-10-9-11(18-12(14)17-10)19(6-16-9)5-8(4-13)23-7-24(20,21)22/h2,6,8H,1,3-5,7H2,(H2,20,21,22)(H3,14,15,17,18)/t8-/m1/s1
Standard InChI Key: CNCWSZLZMUZNIC-MRVPVSSYSA-N
Associated Targets(Human)
CCRF-CEM (65223 Activities)
ADA Tclin Adenosine deaminase (129 Activities)
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Associated Targets(non-human)
Human immunodeficiency virus 1 (70413 Activities)
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Human immunodeficiency virus 2 (5592 Activities)
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Moloney murine sarcoma virus (182 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: 360.29 | Molecular Weight (Monoisotopic): 360.1111 | AlogP: 0.50 | #Rotatable Bonds: 9 |
| Polar Surface Area: 148.41 | Molecular Species: ACID | HBA: 8 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: -5.46 | CX Basic pKa: 6.35 | CX LogP: -3.29 | CX LogD: -2.77 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.37 | Np Likeness Score: -0.57 |
References
| 1. Baszczyňski O, Jansa P, Dračínský M, Klepetářová B, Holý A, Votruba I, de Clercq E, Balzarini J, Janeba Z.. (2011) Synthesis and antiviral activity of N9-[3-fluoro-2-(phosphonomethoxy)propyl] analogues derived from N6-substituted adenines and 2,6-diaminopurines., 19 (7): [PMID:21429755] [10.1016/j.bmc.2011.02.050] |
Source
Source(1):