General Information of the Compound
Compound ID
CP0542593
Compound Name
2-[2-(4-chlorophenyl)ethyl]-1-[(E)-(4-methyl-1H-indol-3-yl)methylideneamino]guanidine
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Structure
Formula
C19H20ClN5
Molecular Weight
353.857
Canonical SMILES
Cc1cccc2[nH]cc(\C=N\NC(=N)NCCc3ccc(Cl)cc3)c12
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InChI
InChI=1S/C19H20ClN5/c1-13-3-2-4-17-18(13)15(11-23-17)12-24-25-19(21)22-10-9-14-5-7-16(20)8-6-14/h2-8,11-12,23H,9-10H2,1H3,(H3,21,22,25)/b24-12+
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InChIKey
WIMZRQFCXZFUHW-WYMPLXKRSA-N
Physicochemical Property
logP
3.82029
Rotatable Bonds
5
Heavy Atom Count
25
Polar Areas
76.06
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
2
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: 166630041
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: PT05534, Relaxin-3 receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
EC50 > 10000 nM
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