methyl 16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.1^{15,18}.0^{2,6}.0^{7,27}.0^{8,13}.0^{19,26}.0^{20,25}]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylate

• ChemBase ID: 105159
• Molecular Formular: C27H21N3O5
• Molecular Mass: 467.47274
• Monoisotopic Mass: 467.14812079
• SMILES: COC(=O)C1(O)CC2OC1(C)n1c3c(cccc3)c3c4CNC(=O)c4c4c5c(cccc5)n2c4c13
• Canonical SMILES: COC(=O)C1(O)CC2OC1(C)n1c3ccccc3c3c1c1n2c2ccccc2c1c1c3CNC1=O
• InChI: InChI=1S/C27H21N3O5/c1-26-27(33,25(32)34-2)11-18(35-26)29-16-9-5-3-7-13(16)20-21-15(12-28-24(21)31)19-14-8-4-6-10-17(14)30(26)23(19)22(20)29/h3-10,18,33H,11-12H2,1-2H3,(H,28,31)
• InChIKey: KOZFSFOOLUUIGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.1^{15,18}.0^{2,6}.0^{7,27}.0^{8,13}.0^{19,26}.0^{20,25}]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylate
• IUPAC Traditional name: staurosporinone
• Synonyms: K-252a

Database IDs

• CAS Number: 97161-97-2
• PubChem SID: 162091947
• PubChem CID: 3813

CALCULATED PROPERTIES

• Acid pKa: 10.714099
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.4832048
• LogD (pH = 7.4): 3.4829972
• Log P: 3.4832075
• Molar Refractivity: 126.1198 cm^3
• Polarizability: 53.223053 Å^3
• Polar Surface Area: 94.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C
• RTECS: NZ0550000

Product Information

• Purity: 99%

DETAILS

MP Biomedicals - 02158942

Purity: 99%
Inhibitor of PKA, PKG, MLCK, CaMK, and phosphorylase kinase.

REFERENCES

• Kase, H., et al., Biochem. Biophys. Res. Commun. , 165 : 1207 (1989).
• Yamada, K., et al., ibid. , 144 : 35 (1987).
• Hashimoto, Y., et al., ibid. , 181 : 423 (1991).
• Elliot, L.H., et al., ibid. , 171 : 148 (1990).