PF-04957325   Click here for help

GtoPdb Ligand ID: 9659

Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: PF-04957325 is a selective inhibitor of PDE8 [3] that is a useful chemical probe for studying the biological function of PDE8. It is compound 1-38 in patent WO2016030345 [2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 136.11
Molecular weight 400.1
XLogP -0.23
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Nc1nc(nc2c1nnn2CC1OCCN(C1)Cc1nccs1)C(F)(F)F
Isomeric SMILES Nc1nc(nc2c1nnn2C[C@@H]1OCCN(C1)Cc1nccs1)C(F)(F)F
InChI InChI=1S/C14H15F3N8OS/c15-14(16,17)13-20-11(18)10-12(21-13)25(23-22-10)6-8-5-24(2-3-26-8)7-9-19-1-4-27-9/h1,4,8H,2-3,5-7H2,(H2,18,20,21)/t8-/m1/s1
InChI Key VNLPYEMGHGDRRZ-MRVPVSSYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-[[(2R)-4-(1,3-thiazol-2-ylmethyl)morpholin-2-yl]methyl]-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine
Database Links Click here for help
CAS Registry No. 1305115-80-3 (source: PubChem)
GtoPdb PubChem SID 348353618
PubChem CID 52938379
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