Standard InChI: InChI=1S/C8H10ClN5O2/c9-6-5-7(13-8(10)12-6)14(3-11-5)4-16-2-1-15/h3,15H,1-2,4H2,(H2,10,12,13)
Standard InChI Key: BSFGGUCAZGXDGK-UHFFFAOYSA-N
Associated Targets(non-human)
Adenosine deaminase 739 Activities
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Human alphaherpesvirus 1 11089 Activities
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Human alphaherpesvirus 2 4932 Activities
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Vaccinia virus 4609 Activities
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Vesicular stomatitis virus 4460 Activities
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L1210 27553 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
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Properties
Molecular Weight: 243.65
Molecular Weight (Monoisotopic): 243.0523
AlogP: 0.03
#Rotatable Bonds: 4
Polar Surface Area: 99.08
Molecular Species: NEUTRAL
HBA: 7
HBD: 2
#RO5 Violations: 0
HBA (Lipinski): 7
HBD (Lipinski): 3
#RO5 Violations (Lipinski): 0
CX Acidic pKa:
CX Basic pKa: 2.28
CX LogP: -0.03
CX LogD: -0.03
Aromatic Rings: 2
Heavy Atoms: 16
QED Weighted: 0.58
Np Likeness Score: -0.66
References
1.Kim D, Kim H, Chae Y. (1994) Design and synthesis of 6-fluoropurine acyclonucleosides : potential prodrugs of acyclovir and ganciclovir, 4 (11):[10.1016/S0960-894X(01)80350-4]
2.Robins MJ, Hatfield PW, Balzarini J, De Clercq E.. (1984) Nucleic acid related compounds. 47. Synthesis and biological activities of pyrimidine and purine "acyclic" nucleoside analogues., 27 (11):[PMID:6092636][10.1021/jm00377a018]
3.Helguera AM, Rodríguez-Borges JE, García-Mera X, Fernández F, Cordeiro MN.. (2007) Probing the anticancer activity of nucleoside analogues: a QSAR model approach using an internally consistent training set., 50 (7):[PMID:17341060][10.1021/jm061445m]
4.Johnson BM, Shu YZ, Zhuo X, Meanwell NA.. (2020) Metabolic and Pharmaceutical Aspects of Fluorinated Compounds., 63 (12):[PMID:32182061][10.1021/acs.jmedchem.9b01877]
