General Information of the Compound
Compound ID
CP0018193
Compound Name
2-thieno[2,3-c]pyridin-3-yl-4-(1,3,5-trimethylpyrazol-4-yl)furo[2,3-c]pyridin-7-amine
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Structure
Formula
C20H17N5OS
Molecular Weight
375.457
Canonical SMILES
Cc1nn(C)c(C)c1-c1cnc(N)c2oc(cc12)-c1csc2cnccc12
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InChI
InChI=1S/C20H17N5OS/c1-10-18(11(2)25(3)24-10)14-7-23-20(21)19-13(14)6-16(26-19)15-9-27-17-8-22-5-4-12(15)17/h4-9H,1-3H3,(H2,21,23)
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InChIKey
KQRHOCBFNKSFDP-UHFFFAOYSA-N
Physicochemical Property
logP
4.70404
Rotatable Bonds
2
Heavy Atom Count
27
Polar Areas
82.76
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
27

"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: 66759463
ChEMBL ID
CHEMBL2408733
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: PT01164, Mitogen-activated protein kinase kinase kinase 7
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000067 HCT 116 Homo sapiens (Human)  1
1
IC50 = 4400 nM
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