Fumitremorgin C   Click here for help

GtoPdb Ligand ID: 10008

Compound class: Synthetic organic
Comment: Inhibitor of ABCG2-mediated multidrug resistance.
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 65.64
Molecular weight 379.19
XLogP 2.27
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1ccc2c(c1)[nH]c1c2CC2N(C1C=C(C)C)C(=O)C1N(C2=O)CCC1
Isomeric SMILES COc1ccc2c(c1)[nH]c1c2C[C@@H]2N([C@H]1C=C(C)C)C(=O)[C@H]1N(C2=O)CCC1
InChI InChI=1S/C22H25N3O3/c1-12(2)9-18-20-15(14-7-6-13(28-3)10-16(14)23-20)11-19-21(26)24-8-4-5-17(24)22(27)25(18)19/h6-7,9-10,17-19,23H,4-5,8,11H2,1-3H3/t17-,18-,19-/m0/s1
InChI Key DBEYVIGIPJSTOR-FHWLQOOXSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(5aS,12S,14aS)-1,2,3,5a,6,11,12,14a-Octahydro-9-methoxy-12-(2-methyl-1-propen-1-yl)-5H,14H-pyrrolo[1'',2'':4',5']pyrazino[1',2':1,6]pyrido[3,4-b]indole-5,14-dione
Database Links Click here for help
CAS Registry No. 118974-02-0
GtoPdb PubChem SID 374883895
PubChem CID 403923
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Tocris
Fumitremorgin C
Cat. No. 2876