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ID: ALA1766280
Max Phase: Preclinical
Molecular Formula: C13H20FN6O4P
Molecular Weight: 374.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(N2CCCC2)c2ncn(C[C@@H](CF)OCP(=O)(O)O)c2n1
Standard InChI: InChI=1S/C13H20FN6O4P/c14-5-9(24-8-25(21,22)23)6-20-7-16-10-11(19-3-1-2-4-19)17-13(15)18-12(10)20/h7,9H,1-6,8H2,(H2,15,17,18)(H2,21,22,23)/t9-/m1/s1
Standard InChI Key: FOVANXUAPNKSDQ-SECBINFHSA-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: 374.31 | Molecular Weight (Monoisotopic): 374.1268 | AlogP: 0.50 | #Rotatable Bonds: 7 |
| Polar Surface Area: 139.62 | Molecular Species: ACID | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.40 | CX Basic pKa: 5.26 | CX LogP: -2.98 | CX LogD: -2.48 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.59 | Np Likeness Score: -0.70 |
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):