Standard InChI: InChI=1S/C27H47IN7O15P3/c1-33(21(37)11-7-3-4-8-12-29-20(36)15-28)13-9-5-6-10-14-34(2)25-22-26(31-17-30-25)35(18-32-22)27-24(39)23(38)19(48-27)16-47-52(43,44)50-53(45,46)49-51(40,41)42/h17-19,23-24,27,38-39H,3-16H2,1-2H3,(H,29,36)(H,43,44)(H,45,46)(H2,40,41,42)/t19-,23-,24-,27-/m1/s1
Standard InChI Key: QJHWQOZXVAOVBK-GVDONAMHSA-N
Associated Targets(Human)
Adenylate kinase 2 264 Activities
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Thymidine kinase, cytosolic 627 Activities
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Associated Targets(non-human)
Rattus norvegicus 775804 Activities
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Adenylate kinase 2 147 Activities
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Adenylate kinase 3 alpha like 1 137 Activities
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Hexokinase type I 47 Activities
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Hexokinase type II 49 Activities
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Hexokinase type III 47 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: 929.53
Molecular Weight (Monoisotopic): 929.1388
AlogP: 1.75
#Rotatable Bonds: 24
Polar Surface Area: 305.76
Molecular Species: ACID
HBA: 16
HBD: 7
#RO5 Violations: 3
HBA (Lipinski): 22
HBD (Lipinski): 7
#RO5 Violations (Lipinski): 3
CX Acidic pKa: 0.90
CX Basic pKa: 4.60
CX LogP: -1.96
CX LogD: -7.12
Aromatic Rings: 2
Heavy Atoms: 53
QED Weighted: 0.03
Np Likeness Score: 0.26
References
1.Hampton A, Picker D, Nealy KA, Maeda M.. (1982) Use of adenine nucleotide derivatives to assess the potential of exo-active-site-directed reagents as species- or isozyme-specific enzyme inactivators. 4. Interactions of adenosine 5'-triphosphate derivatives with adenylate kinases from Escherichia coli and rat tissues., 25 (4):[PMID:6279845][10.1021/jm00346a010]
2.Hampton A, Patel AD, Chawla RR, Kappler F, Hai TT.. (1982) Use of adenine nucleotide derivatives to assess the potential of exo-active-site-directed reagents as species- or isozyme-specific enzyme inactivators. 5. Interactions of adenosine 5'-triphosphate derivatives with rat pyruvate kinases, Escherichia coli thymidine kinase, and yeast and rat hexokinases., 25 (4):[PMID:7040662][10.1021/jm00346a011]
