General Information of the Compound
Compound ID
CP0524567
Compound Name
2-N-[5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-yl]-1-N,1-N-dimethylpropane-1,2-diamine
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Structure
Formula
C19H26Cl2N4
Molecular Weight
381.351
Canonical SMILES
CCc1nc(c(CC)nc1NC(C)CN(C)C)-c1ccc(Cl)cc1Cl
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InChI
InChI=1S/C19H26Cl2N4/c1-6-16-18(14-9-8-13(20)10-15(14)21)23-17(7-2)19(24-16)22-12(3)11-25(4)5/h8-10,12H,6-7,11H2,1-5H3,(H,22,24)
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InChIKey
BIAKCZGGQHGNJY-UHFFFAOYSA-N
Physicochemical Property
logP
4.9372
Rotatable Bonds
7
Heavy Atom Count
25
Polar Areas
41.05
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
25

"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: 53310276
SID: 124769683
ChEMBL ID
CHEMBL1807023
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: PT01588, Corticotropin-releasing factor receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000016 IMR-32 Homo sapiens (Human)  1
1
Ki = 489 nM
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