General Information of the Compound
Compound ID
CP0034077
Compound Name
4-[(2,6-dichlorobenzoyl)amino]-N-[1-[3-(prop-2-enoylamino)benzoyl]piperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
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Structure
Formula
C28H25Cl2F3N6O6
Molecular Weight
669.444
Canonical SMILES
OC(=O)C(F)(F)F.Clc1cccc(Cl)c1C(=O)Nc1c[nH]nc1C(=O)NC1CCN(CC1)C(=O)c1cccc(NC(=O)C=C)c1
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InChI
InChI=1S/C26H24Cl2N6O4.C2HF3O2/c1-2-21(35)30-17-6-3-5-15(13-17)26(38)34-11-9-16(10-12-34)31-25(37)23-20(14-29-33-23)32-24(36)22-18(27)7-4-8-19(22)28;3-2(4,5)1(6)7/h2-8,13-14,16H,1,9-12H2,(H,29,33)(H,30,35)(H,31,37)(H,32,36);(H,6,7)
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InChIKey
XKBFRDLYPKVXJU-UHFFFAOYSA-N
Physicochemical Property
logP
4.7612
Rotatable Bonds
7
Heavy Atom Count
45
Polar Areas
173.59
Hydrogen Bond Donor Count
5
Hydrogen Bond Acceptor Count
6
Complexity
45

"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: 155556153
ChEMBL ID
CHEMBL4554744
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: PT02179, Cyclin-dependent kinase 14
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 500 nM
   TI
   LI
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   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000067 HCT 116 Homo sapiens (Human)  1
1
IC50 = 32 nM
   TI
   LI
   LO
   TS