General Information of the Compound
Compound ID
CP0385082
Compound Name
5-[4-[(3,5-dihydroxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,3-c][1,5]benzodiazepin-5-yl)pentan-1-one
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Structure
Formula
C27H34N6O3
Molecular Weight
490.608
Canonical SMILES
Cn1ncc2CN(C(=O)CCCCN3CCN(Cc4cc(O)cc(O)c4)CC3)c3ccccc3Nc12
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InChI
InChI=1S/C27H34N6O3/c1-30-27-21(17-28-30)19-33(25-7-3-2-6-24(25)29-27)26(36)8-4-5-9-31-10-12-32(13-11-31)18-20-14-22(34)16-23(35)15-20/h2-3,6-7,14-17,29,34-35H,4-5,8-13,18-19H2,1H3
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InChIKey
XLKQPUKMAZZKTF-UHFFFAOYSA-N
Physicochemical Property
logP
3.4096
Rotatable Bonds
7
Heavy Atom Count
36
Polar Areas
97.1
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
8
Complexity
36

"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: 137212773
ChEMBL ID
CHEMBL3764572
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 = 466 nM
   TI
   LI
   LO
   TS