KT 5823   Click here for help

GtoPdb Ligand ID: 338

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 0
Rotatable bonds 3
Topological polar surface area 74.93
Molecular weight 495.18
XLogP 6
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES COC(=O)C1(OC)CC2OC1(C)n1c3ccccc3c3c1c1n2c2ccccc2c1c1c3CN(C1=O)C
Isomeric SMILES COC(=O)[C@@]1(OC)C[C@H]2O[C@]1(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/t20-,28+,29+/m1/s1
InChI Key QTYMDECKVKSGSM-YMUMJAELSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
methyl (15S,16R,18R)-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(26),2(6),7(27),8,10,12,20,22,24-nonaene-16-carboxylate
Database Links Click here for help
CAS Registry No. 126643-37-6 (source: Scifinder)
ChEBI CHEBI:85102
GtoPdb PubChem SID 135652699
PubChem CID 108152
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Tocris
KT 5823
Cat. No. 1289