General Information of the Compound
Compound ID
CP0403991
Compound Name
N-cyclopropyl-4-[7-(2-methylpropylamino)-5-phenylpyrazolo[1,5-c]pyrimidin-3-yl]benzamide
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Structure
Formula
C26H27N5O
Molecular Weight
425.536
Canonical SMILES
CC(C)CNc1nc(cc2c(cnn12)-c1ccc(cc1)C(=O)NC1CC1)-c1ccccc1
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InChI
InChI=1S/C26H27N5O/c1-17(2)15-27-26-30-23(19-6-4-3-5-7-19)14-24-22(16-28-31(24)26)18-8-10-20(11-9-18)25(32)29-21-12-13-21/h3-11,14,16-17,21H,12-13,15H2,1-2H3,(H,27,30)(H,29,32)
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InChIKey
ZBVXNQUDUXDUOZ-UHFFFAOYSA-N
Physicochemical Property
logP
5.0234
Rotatable Bonds
7
Heavy Atom Count
32
Polar Areas
71.32
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
32

"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: 156012197
ChEMBL ID
CHEMBL4637247
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: PT01348, Dual specificity protein kinase TTK
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
IC50 = 2670 nM
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