General Information of the Compound
Compound ID
CP0381163
Compound Name
5-[2-Chloro-4-(3-methyl-1H-pyrazol-1-yl)benzoyl]-1-methyl-1,4,5,10-tetrahydro pyrazolo[3,4-b][1,5]benzodiazepine
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Structure
Formula
C22H19ClN6O
Molecular Weight
418.888
Canonical SMILES
Cc1ccn(n1)-c1ccc(C(=O)N2Cc3cnn(C)c3Nc3ccccc23)c(Cl)c1
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InChI
InChI=1S/C22H19ClN6O/c1-14-9-10-29(26-14)16-7-8-17(18(23)11-16)22(30)28-13-15-12-24-27(2)21(15)25-19-5-3-4-6-20(19)28/h3-12,25H,13H2,1-2H3
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InChIKey
MJHMGTYNRCLWJK-UHFFFAOYSA-N
Physicochemical Property
logP
4.47162
Rotatable Bonds
2
Heavy Atom Count
30
Polar Areas
67.98
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
30

"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: 135916070
SID: 92122723
ChEMBL ID
CHEMBL601931
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
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 17 nM
   TI
   LI
   LO
   TS
Protein ID: PT01839, Vasopressin V1a receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 27 nM
   TI
   LI
   LO
   TS
Protein ID: PT01648, Vasopressin V2 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 29 nM
   TI
   LI
   LO
   TS