General Information of the Compound
Compound ID
CP0443580
Compound Name
(R)-(4-benzyl-8-oxo-2-phenethyl-2,4,5,6,7,8-hexahydropyrazolo[4,3-e][1,4]diazepin-6-yl)methyl 1-methyl-1H-indole-3-carboxylate
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Structure
Formula
C32H31N5O3
Molecular Weight
533.632
Canonical SMILES
Cn1cc(C(=O)OC[C@H]2CN(Cc3ccccc3)c3cn(CCc4ccccc4)nc3C(=O)N2)c2ccccc12
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InChI
InChI=1S/C32H31N5O3/c1-35-20-27(26-14-8-9-15-28(26)35)32(39)40-22-25-19-36(18-24-12-6-3-7-13-24)29-21-37(34-30(29)31(38)33-25)17-16-23-10-4-2-5-11-23/h2-15,20-21,25H,16-19,22H2,1H3,(H,33,38)/t25-/m1/s1
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InChIKey
OQOGSVULDOIHHO-RUZDIDTESA-N
Physicochemical Property
logP
4.5931
Rotatable Bonds
8
Heavy Atom Count
40
Polar Areas
81.39
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
40

"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: 44180167
SID: 85169333
ChEMBL ID
CHEMBL568802
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 = 310 nM
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