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Chemical structure of PDE12-IN-1

GC63505

PDE12-IN-1

Also known as 3-[5-bromo-6-[(2R,3R)-2-(4-fluorophenyl)-3-(hydroxymethyl)morpholine-4-carbonyl]-1-methylbenzimidazol-2-yl]-1-ethylindole-6-carbonitrile

PDE12-IN-1 is a potent and selective PDE12 inhibitor with a pIC50 value for enzyme inhibition of 9·1

ChemicalCAS2259620-80-7MW616.48FormulaC31H27BrFN5O3
CAS number
2259620-80-7
Molecular weight
616.48
Formula
C31H27BrFN5O3
Solubility
DMSO ： 90 mg/mL (145·99 mM; Need ultrasonic)
InChIKey
YWMAQKQMUXYMAZ-FQLXRVMXSA-N
Catalogue number
GC63505
Brand
GLPBIO
Computed properties PubChem CID 146047124 · XLogP 4 · TPSA 96.3 Ų · H-bond donors 1
XLogP
4
TPSA
96.3 Ų
H-bond donors
1
H-bond acceptors
6
Rotatable bonds
5
Heavy atoms
41

SMILES CCN1C=C(C2=C1C=C(C=C2)C#N)C3=NC4=C(N3C)C=C(C(=C4)Br)C(=O)N5CCO[C@@H]([C@H]5CO)C6=CC=C(C=C6)F

Computed descriptors from PubChem (CID 146047124), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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