General Information of the Compound
Compound ID
CP0423045
Compound Name
N-[6-[3-[(cyclopropylmethylsulfonylamino)methyl]phenyl]-1H-indazol-3-yl]cyclopropanecarboxamide
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Structure
Formula
C22H24N4O3S
Molecular Weight
424.526
Canonical SMILES
O=C(Nc1n[nH]c2cc(ccc12)-c1cccc(CNS(=O)(=O)CC2CC2)c1)C1CC1
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InChI
InChI=1S/C22H24N4O3S/c27-22(16-6-7-16)24-21-19-9-8-18(11-20(19)25-26-21)17-3-1-2-15(10-17)12-23-30(28,29)13-14-4-5-14/h1-3,8-11,14,16,23H,4-7,12-13H2,(H2,24,25,26,27)
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InChIKey
DPCPNRYPXUUJCP-UHFFFAOYSA-N
Physicochemical Property
logP
3.4078
Rotatable Bonds
8
Heavy Atom Count
30
Polar Areas
103.95
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
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: 155551330
ChEMBL ID
CHEMBL4542463
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: PT02182, AP2-associated protein kinase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 1260 nM
   TI
   LI
   LO
   TS
Protein ID: PT01412, BMP-2-inducible protein kinase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 2740 nM
   TI
   LI
   LO
   TS
Protein ID: PT01920, Cyclin-G-associated kinase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 > 10000 nM
   TI
   LI
   LO
   TS
Protein ID: PT01970, Serine/threonine-protein kinase 16
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 > 10000 nM
   TI
   LI
   LO
   TS