methyl 16-methoxy-4,15-dimethyl-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: 105161
• Molecular Formular: C29H25N3O5
• Molecular Mass: 495.5259
• Monoisotopic Mass: 495.17942092
• SMILES: COC(=O)C1(CC2OC1(C)n1c3c(cccc3)c3c1c1c(c4c(cccc4)n21)c1c3CN(C)C1=O)OC
• Canonical SMILES: COC(=O)C1(OC)CC2OC1(C)n1c3ccccc3c3c1c1n2c2ccccc2c1c1c3CN(C1=O)C
• InChI: InChI=1S/C29H25N3O5/c1-28-29(36-4,27(34)35-3)13-20(37-28)31-18-11-7-5-9-15(18)22-23-17(14-30(2)26(23)33)21-16-10-6-8-12-19(16)32(28)25(21)24(22)31/h5-12,20H,13-14H2,1-4H3
• InChIKey: QTYMDECKVKSGSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 16-methoxy-4,15-dimethyl-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: methyl 16-methoxy-4,15-dimethyl-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
• Synonyms: KT 5823

Database IDs

• CAS Number: 126643-37-6
• PubChem SID: 162092284
• PubChem CID: 3843

CALCULATED PROPERTIES

• Acid pKa: 14.742353
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.35001
• LogD (pH = 7.4): 4.35001
• Log P: 4.35001
• Molar Refractivity: 135.7677 cm^3
• Polarizability: 56.989178 Å^3
• Polar Surface Area: 74.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 02158946

Purity: 98%
Derivative of K-252a and specifically inhibits PKG.

REFERENCES

• Kase, H., et al., Biochem. Biophys. Res. Commun. , 142 : 436 (1987).