Standard InChI: InChI=1S/C28H43NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(29-21-23-18-15-14-16-19-23)26-27(31)25(22-30)33-28(26)32/h14-16,18-19,25,29-30H,2-13,17,20-22H2,1H3/b26-24-
Dual specificity protein phosphatase 3 1161 Activities
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Dual specificity protein phosphatase 1 78 Activities
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Dual specificity protein phosphatase 6 80 Activities
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Protein-tyrosine phosphatase 1B 8528 Activities
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HL-60 67320 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: 457.66
Molecular Weight (Monoisotopic): 457.3192
AlogP: 6.00
#Rotatable Bonds: 18
Polar Surface Area: 75.63
Molecular Species: NEUTRAL
HBA: 5
HBD: 2
#RO5 Violations: 1
HBA (Lipinski): 5
HBD (Lipinski): 2
#RO5 Violations (Lipinski): 1
CX Acidic pKa: 10.41
CX Basic pKa:
CX LogP: 7.36
CX LogD: 7.36
Aromatic Rings: 1
Heavy Atoms: 33
QED Weighted: 0.12
Np Likeness Score: 0.23
References
1.Tsuchiya A, Hirai G, Koyama Y, Oonuma K, Otani Y, Osada H, Sodeoka M.. (2012) Dual-Specificity Phosphatase CDC25A/B Inhibitor Identified from a Focused Library with Nonelectrophilic Core Structure., 3 (4):[PMID:22506091][10.1021/ml2002778]
