General Information of the Compound
Compound ID
CP0524569
Compound Name
5-[4-(dimethylamino)-6-methylpyridin-3-yl]-3,6-diethyl-N-pentan-3-ylpyrazin-2-amine
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Structure
Formula
C21H33N5
Molecular Weight
355.53
Canonical SMILES
CCC(CC)Nc1nc(CC)c(nc1CC)-c1cnc(C)cc1N(C)C
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InChI
InChI=1S/C21H33N5/c1-8-15(9-2)23-21-18(11-4)24-20(17(10-3)25-21)16-13-22-14(5)12-19(16)26(6)7/h12-13,15H,8-11H2,1-7H3,(H,23,25)
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InChIKey
UTIKVQPIYJNMDZ-UHFFFAOYSA-N
Physicochemical Property
logP
4.63832
Rotatable Bonds
8
Heavy Atom Count
26
Polar Areas
53.94
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
26

"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: 53310275
SID: 124769678
ChEMBL ID
CHEMBL1806957
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 = 7.6 nM
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