Standard InChI: InChI=1S/C17H25N5O3/c1-2-3-4-5-6-25-15-13-14(20-16(18)21-15)22(11-19-13)8-12-7-17(12,9-23)10-24/h8,11,23-24H,2-7,9-10H2,1H3,(H2,18,20,21)/b12-8-
Standard InChI Key: FROIHLVJACUFOI-WQLSENKSSA-N
Associated Targets(Human)
HFF 3142 Activities
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MOLT-3 638 Activities
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Associated Targets(non-human)
Human alphaherpesvirus 1 11089 Activities
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Human alphaherpesvirus 2 4932 Activities
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Human alphaherpesvirus 3 4092 Activities
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Human betaherpesvirus 5 5122 Activities
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Human gammaherpesvirus 4 1538 Activities
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Human gammaherpesvirus 8 66 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: 347.42
Molecular Weight (Monoisotopic): 347.1957
AlogP: 1.58
#Rotatable Bonds: 9
Polar Surface Area: 119.31
Molecular Species: NEUTRAL
HBA: 8
HBD: 3
#RO5 Violations: 0
HBA (Lipinski): 8
HBD (Lipinski): 4
#RO5 Violations (Lipinski): 0
CX Acidic pKa:
CX Basic pKa: 3.99
CX LogP: 1.12
CX LogD: 1.12
Aromatic Rings: 2
Heavy Atoms: 25
QED Weighted: 0.59
Np Likeness Score: 0.00
References
1.Williams JD, Khan AR, Harden EA, Hartline CB, Jefferson GM, Keith KA, Prichard MN, Zemlicka J, Peet NP, Bowlin TL.. (2012) Synthesis and antiviral activity of certain second generation methylenecyclopropane nucleosides., 20 (12):[PMID:22607883][10.1016/j.bmc.2012.04.049]
