General Information of the Compound
Compound ID
CP0397171
Compound Name
(R)-(8-oxo-2-phenethyl-2,4,5,6,7,8-hexahydropyrazolo[4,3-e][1,4]diazepin-6-yl)methyl isoquinoline-5-carboxylate
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Structure
Formula
C25H23N5O3
Molecular Weight
441.491
Canonical SMILES
O=C(OC[C@H]1CNc2cn(CCc3ccccc3)nc2C(=O)N1)c1cccc2cnccc12
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InChI
InChI=1S/C25H23N5O3/c31-24-23-22(15-30(29-23)12-10-17-5-2-1-3-6-17)27-14-19(28-24)16-33-25(32)21-8-4-7-18-13-26-11-9-20(18)21/h1-9,11,13,15,19,27H,10,12,14,16H2,(H,28,31)/t19-/m1/s1
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InChIKey
GNQLTIMVDQALEW-LJQANCHMSA-N
Physicochemical Property
logP
3.0549
Rotatable Bonds
6
Heavy Atom Count
33
Polar Areas
98.14
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
33

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 45486014
ChEMBL ID
CHEMBL570672
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01449, P2X purinoceptor 7
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 790 nM
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