General Information of the Compound
Compound ID
CP0491251
Compound Name
N-[N'-[(3,5-dichlorophenyl)methyl]carbamimidoyl]-5-(4-methoxyphenyl)-1,3-dimethylpyrazole-4-carboxamide
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Structure
Formula
C21H21Cl2N5O2
Molecular Weight
446.338
Canonical SMILES
COc1ccc(cc1)-c1c(C(=O)NC(N)=NCc2cc(Cl)cc(Cl)c2)c(C)nn1C
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InChI
InChI=1S/C21H21Cl2N5O2/c1-12-18(19(28(2)27-12)14-4-6-17(30-3)7-5-14)20(29)26-21(24)25-11-13-8-15(22)10-16(23)9-13/h4-10H,11H2,1-3H3,(H3,24,25,26,29)
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InChIKey
KCBZDZJRCWQDNY-UHFFFAOYSA-N
Physicochemical Property
logP
3.95562
Rotatable Bonds
5
Heavy Atom Count
30
Polar Areas
94.53
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
30

"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: 15941443
SID: 22392854
ChEMBL ID
CHEMBL2178203
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 = 4000 nM
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