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Chemical structure of NPD-001

GC64844

NPD-001

Also known as (4aS,8aR)-2-cycloheptyl-4-[4-methoxy-3-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one

NPD-001 is a potent Trypanosoma brucei phosphodiesterases TbrPDEB1 and TbrPDEB2 inhibitor, with IC50 values of 4 and 3 nM, respectively

ChemicalCAS469863-16-9MW584.71FormulaC33H40N6O4
CAS number
469863-16-9
Molecular weight
584.71
Formula
C33H40N6O4
Solubility
DMSO ： 100 mg/mL (171·02 mM; Need ultrasonic)
InChIKey
DNDNLFXKQSTINI-WUFINQPMSA-N
Catalogue number
GC64844
Brand
GLPBIO
Computed properties PubChem CID 71719394 · XLogP 6.2 · TPSA 115 Ų · H-bond donors 1
XLogP
6.2
TPSA
115 Ų
H-bond donors
1
H-bond acceptors
8
Rotatable bonds
11
Heavy atoms
43

SMILES COC1=C(C=C(C=C1)C2=NN(C(=O)[C@H]3[C@@H]2CC=CC3)C4CCCCCC4)OCCCCOC5=CC=C(C=C5)C6=NNN=N6

Computed descriptors from PubChem (CID 71719394), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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