General Information of the Compound
Compound ID
CP0524375
Compound Name
2-N-(3,5-dichloropyridin-2-yl)-2-N,3,6-triethyl-5-N-[(1R,2S)-2-(2-fluoroethoxy)-2,3-dihydro-1H-inden-1-yl]pyrazine-2,5-diamine
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Structure
Formula
C26H30Cl2FN5O
Molecular Weight
518.464
Canonical SMILES
CCN(c1ncc(Cl)cc1Cl)c1nc(CC)c(N[C@H]2[C@H](Cc3ccccc23)OCCF)nc1CC
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InChI
InChI=1S/C26H30Cl2FN5O/c1-4-20-24(33-23-18-10-8-7-9-16(18)13-22(23)35-12-11-29)31-21(5-2)26(32-20)34(6-3)25-19(28)14-17(27)15-30-25/h7-10,14-15,22-23H,4-6,11-13H2,1-3H3,(H,31,33)/t22-,23+/m0/s1
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InChIKey
KSIADLUJUXBOCA-XZOQPEGZSA-N
Physicochemical Property
logP
6.5252
Rotatable Bonds
10
Heavy Atom Count
35
Polar Areas
63.17
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
35

"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: 44443662
ChEMBL ID
CHEMBL399936
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 > 10000 nM
   TI
   LI
   LO
   TS