General Information of the Compound
Compound ID
CP0389030
Compound Name
N-cyclopropyl-4-[4-(2-methylpropylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]benzamide
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Structure
Formula
C19H22N6O
Molecular Weight
350.426
Canonical SMILES
CC(C)CNc1ncnn2c(cnc12)-c1ccc(cc1)C(=O)NC1CC1
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InChI
InChI=1S/C19H22N6O/c1-12(2)9-20-17-18-21-10-16(25(18)23-11-22-17)13-3-5-14(6-4-13)19(26)24-15-7-8-15/h3-6,10-12,15H,7-9H2,1-2H3,(H,24,26)(H,20,22,23)
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InChIKey
XDXXUGOLEDATRK-UHFFFAOYSA-N
Physicochemical Property
logP
2.7514
Rotatable Bonds
6
Heavy Atom Count
26
Polar Areas
84.21
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
26

"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: 156021987
ChEMBL ID
CHEMBL4649394
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 = 7350 nM
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