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Chemical structure of Desmethyl SCH 442416

GB40174

Desmethyl SCH 442416

Also known as 4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenol

Precursor for [11C]SCH442416 for PET studies; Radioligand precursor of the highly selective and potent A2A adenosine receptor antagonist SCH 442416· Desmethyl SCH 442416 is less potent and less selective in binding the A2A receptor than SCH 445416 (Ki values 44 nM, 48 nM, and 34 nM for A1, A2A and A3 respectively)

ChemicalCAS188112-92-7MW375.38FormulaC19H17N7O2
CAS number
188112-92-7
Molecular weight
375.38
Formula
C19H17N7O2
InChIKey
AXDUXMMFIPBLRQ-UHFFFAOYSA-N
Catalogue number
GB40174
Brand
GLPBIO
Computed properties PubChem CID 10362099 · XLogP 2.4 · TPSA 120 Ų · H-bond donors 2
XLogP
2.4
TPSA
120 Ų
H-bond donors
2
H-bond acceptors
7
Rotatable bonds
5
Heavy atoms
28

SMILES C1=COC(=C1)C2=NN3C(=N2)C4=C(N=C3N)N(N=C4)CCCC5=CC=C(C=C5)O

Computed descriptors from PubChem (CID 10362099), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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