PAK-104P   

GtoPdb Ligand ID: 8776

Synonyms: PAK104P
Compound class: Synthetic organic
Comment: PAK-104P is reported to inhibit the activity of the canalicular multispecific organic anion transporter 1 (cMOAT, ABCC2) [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 0
Rotatable bonds 11
Topological polar surface area 134.15
Molecular weight 698.29
XLogP 6.23
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Canonical SMILES CC1CC(C)OP(=O)(O1)c1c(C)nc(c(c1c1cccc(c1)[N+](=O)[O-])C(=O)OCCN1CCN(CC1)C(c1ccccc1)c1ccccc1)C
Isomeric SMILES C[C@@H]1C[C@@H](C)OP(=O)(O1)c1c(C)nc(c(c1c1cccc(c1)[N+](=O)[O-])C(=O)OCCN1CCN(CC1)C(c1ccccc1)c1ccccc1)C
InChI InChI=1S/C38H43N4O7P/c1-26-24-27(2)49-50(46,48-26)37-29(4)39-28(3)34(35(37)32-16-11-17-33(25-32)42(44)45)38(43)47-23-22-40-18-20-41(21-19-40)36(30-12-7-5-8-13-30)31-14-9-6-10-15-31/h5-17,25-27,36H,18-24H2,1-4H3/t26-,27-/m1/s1
InChI Key PFKHLXIJSNUZDT-KAYWLYCHSA-N
Classification
Compound class Synthetic organic
IUPAC Name
2-[4-[di(phenyl)methyl]piperazin-1-yl]ethyl 5-[(4R,6R)-4,6-dimethyl-2-oxo-1,3-dioxa-2$l^{5}-phosphacyclohex-2-yl]-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate
Synonyms
PAK104P
Database Links
ChEMBL Ligand CHEMBL2074650
GtoPdb PubChem SID 252827434
PubChem CID 21226959
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