Standard InChI: InChI=1S/C19H27BrN2O7/c1-2-3-4-5-6-7-14(24)29-16-15(25)13(11-23)28-18(16)22-10-12(8-9-20)17(26)21-19(22)27/h8-10,13,15-16,18,23,25H,2-7,11H2,1H3,(H,21,26,27)/b9-8+/t13-,15-,16+,18-/m1/s1
Standard InChI Key: RDRKUMOEJLAQLK-OLQWOGRFSA-N
Associated Targets(Human)
Thymidine kinase, cytosolic 627 Activities
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Thymidine kinase, mitochondrial 96 Activities
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Associated Targets(non-human)
Thymidine kinase 276 Activities
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Deoxynucleoside kinase 95 Activities
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Thymidine kinase 56 Activities
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Thymidine kinase 140 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: 475.34
Molecular Weight (Monoisotopic): 474.1002
AlogP: 1.43
#Rotatable Bonds: 10
Polar Surface Area: 130.85
Molecular Species: NEUTRAL
HBA: 8
HBD: 3
#RO5 Violations: 0
HBA (Lipinski): 9
HBD (Lipinski): 3
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 9.74
CX Basic pKa:
CX LogP: 1.97
CX LogD: 1.97
Aromatic Rings: 1
Heavy Atoms: 29
QED Weighted: 0.34
Np Likeness Score: 1.22
References
1.Manfredini S, Baraldi PG, Durini E, Porcu L, Angusti A, Vertuani S, Solaroli N, De Clercq E, Karlsson A, Balzarini J.. (2001) Design, synthesis and enzymatic activity of highly selective human mitochondrial thymidine kinase inhibitors., 11 (10):[PMID:11392548][10.1016/s0960-894x(01)00207-4]
2.Ciliberti N, Manfredini S, Angusti A, Durini E, Solaroli N, Vertuani S, Buzzoni L, Bonache MC, Ben-Shalom E, Karlsson A, Saada A, Balzarini J.. (2007) Novel selective human mitochondrial kinase inhibitors: design, synthesis and enzymatic activity., 15 (8):[PMID:17324575][10.1016/j.bmc.2007.01.049]
3.Van Poecke S, Negri A, Gago F, Van Daele I, Solaroli N, Karlsson A, Balzarini J, Van Calenbergh S.. (2010) 3'-[4-Aryl-(1,2,3-triazol-1-yl)]-3'-deoxythymidine analogues as potent and selective inhibitors of human mitochondrial thymidine kinase., 53 (7):[PMID:20218622][10.1021/jm901532h]
