General Information of the Compound
Compound ID
CP0393045
Compound Name
3-[2-[4-[(3,5-dihydroxyphenyl)methyl]piperazin-1-yl]phenyl]-1-(1-methyl-4,10-dihydropyrazolo[4,3-c][1,5]benzodiazepin-5-yl)propan-1-one
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Structure
Formula
C31H34N6O3
Molecular Weight
538.652
Canonical SMILES
Cn1ncc2CN(C(=O)CCc3ccccc3N3CCN(Cc4cc(O)cc(O)c4)CC3)c3ccccc3Nc12
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InChI
InChI=1S/C31H34N6O3/c1-34-31-24(19-32-34)21-37(29-9-5-3-7-27(29)33-31)30(40)11-10-23-6-2-4-8-28(23)36-14-12-35(13-15-36)20-22-16-25(38)18-26(39)17-22/h2-9,16-19,33,38-39H,10-15,20-21H2,1H3
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InChIKey
ZWJBNIUMDHJVDD-UHFFFAOYSA-N
Physicochemical Property
logP
4.3765
Rotatable Bonds
6
Heavy Atom Count
40
Polar Areas
97.1
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
8
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: 145955181
ChEMBL ID
CHEMBL4166008
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: PT01658, Oxytocin receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  3
1
EC50 > 10000 nM
   TI
   LI
   LO
   TS
2
IC50 > 10000 nM
   TI
   LI
   LO
   TS
3
Ki > 10000 nM
   TI
   LI
   LO
   TS
Protein ID: PT01839, Vasopressin V1a receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  3
1
EC50 > 10000 nM
   TI
   LI
   LO
   TS
2
IC50 > 10000 nM
   TI
   LI
   LO
   TS
3
Ki = 250.7 nM
   TI
   LI
   LO
   TS