Dual specificity protein phosphatase 3 1161 Activities
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Dual specificity phosphatase 22 89 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: 290.31
Molecular Weight (Monoisotopic): 290.1154
AlogP: 1.66
#Rotatable Bonds: 2
Polar Surface Area: 72.83
Molecular Species: NEUTRAL
HBA: 5
HBD: 1
#RO5 Violations: 0
HBA (Lipinski): 5
HBD (Lipinski): 1
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 12.08
CX Basic pKa:
CX LogP: 2.37
CX LogD: 2.37
Aromatic Rings: 1
Heavy Atoms: 21
QED Weighted: 0.66
Np Likeness Score: 1.71
References
1.Ling Q, Huang Y, Zhou Y, Cai Z, Xiong B, Zhang Y, Ma L, Wang X, Li X, Li J, Shen J.. (2008) Illudalic acid as a potential LAR inhibitor: synthesis, SAR, and preliminary studies on the mechanism of action., 16 (15):[PMID:18579388][10.1016/j.bmc.2008.06.014]
2.McCullough BS, Batsomboon P, Hutchinson KB, Dudley GB, Barrios AM.. (2019) Synthesis and PTP Inhibitory Activity of Illudalic Acid and Its Methyl Ether, with Insights into Selectivity for LAR PTP over Other Tyrosine Phosphatases under Physiologically Relevant Conditions., 82 (12):[PMID:31809044][10.1021/acs.jnatprod.9b00663]
