Standard InChI: InChI=1S/C10H8N2O4S/c1-16-10(15)6-7(13)9(14)12-8(11-6)5-3-2-4-17-5/h2-4,13H,1H3,(H,11,12,14)
Standard InChI Key: QAIMSDCSXBBWEK-UHFFFAOYSA-N
Associated Targets(Human)
DNA excision repair protein ERCC-1/DNA repair endonuclease XPF 129 Activities
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Flap endonuclease 1 12055 Activities
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Deoxyribonuclease-1 73 Activities
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HFF 3142 Activities
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Associated Targets(non-human)
Hepatitis C virus NS5B RNA-dependent RNA polymerase 3026 Activities
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Tripartite terminase subunit 3 246 Activities
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Cytomegalovirus 1023 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: 252.25
Molecular Weight (Monoisotopic): 252.0205
AlogP: 1.40
#Rotatable Bonds: 2
Polar Surface Area: 92.54
Molecular Species: NEUTRAL
HBA: 7
HBD: 2
#RO5 Violations: 0
HBA (Lipinski): 6
HBD (Lipinski): 2
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 8.92
CX Basic pKa: 0.36
CX LogP: 2.80
CX LogD: 2.79
Aromatic Rings: 2
Heavy Atoms: 17
QED Weighted: 0.78
Np Likeness Score: -1.36
References
1.Stansfield I, Avolio S, Colarusso S, Gennari N, Narjes F, Pacini B, Ponzi S, Harper S.. (2004) Active site inhibitors of HCV NS5B polymerase. The development and pharmacophore of 2-thienyl-5,6-dihydroxypyrimidine-4-carboxylic acid., 14 (20):[PMID:15380204][10.1016/j.bmcl.2004.07.075]
2.Chapman TM, Wallace C, Gillen KJ, Bakrania P, Khurana P, Coombs PJ, Fox S, Bureau EA, Brownlees J, Melton DW, Saxty B.. (2015) N-Hydroxyimides and hydroxypyrimidinones as inhibitors of the DNA repair complex ERCC1-XPF., 25 (19):[PMID:26321360][10.1016/j.bmcl.2015.08.024]
3.He T, Edwards TC, Xie J, Aihara H, Geraghty RJ, Wang Z.. (2022) 4,5-Dihydroxypyrimidine Methyl Carboxylates, Carboxylic Acids, and Carboxamides as Inhibitors of Human Cytomegalovirus pUL89 Endonuclease., 65 (7.0):[PMID:35377638][10.1021/acs.jmedchem.2c00203]
