General Information of the Compound
Compound ID
CP0500111
Compound Name
N-[N'-[(3,5-dichlorophenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1H-pyrazole-4-carboxamide
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Structure
Formula
C20H19Cl2N5O2
Molecular Weight
432.311
Canonical SMILES
COc1ccc(cc1)-c1n[nH]c(C)c1C(=O)NC(N)=NCc1cc(Cl)cc(Cl)c1
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InChI
InChI=1S/C20H19Cl2N5O2/c1-11-17(18(27-26-11)13-3-5-16(29-2)6-4-13)19(28)25-20(23)24-10-12-7-14(21)9-15(22)8-12/h3-9H,10H2,1-2H3,(H,26,27)(H3,23,24,25,28)
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InChIKey
KHDLJFQXWPEEGG-UHFFFAOYSA-N
Physicochemical Property
logP
3.94522
Rotatable Bonds
5
Heavy Atom Count
29
Polar Areas
105.39
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
Complexity
29

"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: 15941444
SID: 163471598
ChEMBL ID
CHEMBL2178202
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: PT01020, Beta-secretase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 210 nM
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