Standard InChI: InChI=1S/C23H20ClN7O3S2/c1-31-23(28-29-30-31)36-21-16(11-25)19(14-9-17(32-2)20(34-4)18(10-14)33-3)26-22(27-21)35-12-13-5-7-15(24)8-6-13/h5-10H,12H2,1-4H3
Standard InChI Key: ZKZPHQPTGZBOHB-UHFFFAOYSA-N
Associated Targets(Human)
DCN1-like protein 1 571 Activities
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DCN1-like protein 2 6 Activities
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DCN1-like protein 3 8 Activities
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DCN1-like protein 4 6 Activities
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DCN1-like protein 5 6 Activities
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Associated Targets(non-human)
Fibroblast of cardiac tissue 19 Activities
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Fibroblast of cardiac tissue 1 Activities
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Molecule Features
Natural Product: No
Oral: No
Chemical Probe: No
Parenteral: No
Molecule Type: Unknown
Topical: No
First In Class: No
Black Box: No
Chirality: No
Availability: No
Prodrug: No
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Properties
Molecular Weight: 542.05
Molecular Weight (Monoisotopic): 541.0758
AlogP: 4.66
#Rotatable Bonds: 9
Polar Surface Area: 120.86
Molecular Species: NEUTRAL
HBA: 12
HBD: 0
#RO5 Violations: 2
HBA (Lipinski): 10
HBD (Lipinski): 0
#RO5 Violations (Lipinski): 1
CX Acidic pKa:
CX Basic pKa:
CX LogP: 5.84
CX LogD: 5.84
Aromatic Rings: 4
Heavy Atoms: 36
QED Weighted: 0.17
Np Likeness Score: -1.86
References
1.He ZX, An Q, Wei B, Zhou WJ, Wei BF, Gong YP, Zhang X, Gao G, Dong GJ, Huo JL, Zhang XH, Yang FF, Liu HM, Ma LY, Zhao W.. (2022) Discovery of Potent and Selective 2-(Benzylthio)pyrimidine-based DCN1-UBC12 Inhibitors for Anticardiac Fibrotic Effects., 65 (1.0):[PMID:34939411][10.1021/acs.jmedchem.1c01207]
