Standard InChI: InChI=1S/C31H32N4O4S2/c1-33-15-17-34(18-16-33)14-3-19-38-25-12-8-24(9-13-25)35-30(37)28(41-31(35)40)20-22-6-10-26(11-7-22)39-27-5-2-4-23(21-27)29(32)36/h2,4-13,20-21H,3,14-19H2,1H3,(H2,32,36)/b28-20-
Standard InChI Key: CDSCWARZCDEAKD-RRAHZORUSA-N
Associated Targets(Human)
Inhibitor of nuclear factor kappa B kinase beta subunit 5554 Activities
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Inhibitor of nuclear factor kappa B kinase alpha subunit 3170 Activities
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MAP kinase p38 alpha 12866 Activities
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MAP kinase p38 beta 2785 Activities
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c-Jun N-terminal kinase 1 5038 Activities
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c-Jun N-terminal kinase 2 4655 Activities
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c-Jun N-terminal kinase 3 3396 Activities
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Associated Targets(non-human)
Inhibitor of nuclear factor kappa-B kinase subunit beta 81 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: 588.76
Molecular Weight (Monoisotopic): 588.1865
AlogP: 5.00
#Rotatable Bonds: 10
Polar Surface Area: 88.34
Molecular Species: NEUTRAL
HBA: 8
HBD: 1
#RO5 Violations: 1
HBA (Lipinski): 8
HBD (Lipinski): 2
#RO5 Violations (Lipinski): 1
CX Acidic pKa:
CX Basic pKa: 8.11
CX LogP: 4.74
CX LogD: 3.95
Aromatic Rings: 3
Heavy Atoms: 41
QED Weighted: 0.20
Np Likeness Score: -1.60
References
1.Song H, Lee YS, Roh EJ, Seo JH, Oh KS, Lee BH, Han H, Shin KJ.. (2012) Discovery of potent and selective rhodanine type IKKβ inhibitors by hit-to-lead strategy., 22 (17):[PMID:22858099][10.1016/j.bmcl.2012.06.088]
