General Information of the Compound
Compound ID
CP0634077
Compound Name
1-(3-hydroxyphenylamino)-N-(6H-thiazolo[5,4-e]indazol-2-yl)cyclopropanecarboxamide
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Structure
Formula
C18H15N5O2S
Molecular Weight
365.418
Canonical SMILES
O=C(Nc1nc2ccc3[nH]ncc3c2s1)C1(Nc2cccc(O)c2)CC1
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InChI
InChI=1S/C18H15N5O2S/c24-11-3-1-2-10(8-11)22-18(6-7-18)16(25)21-17-20-14-5-4-13-12(9-19-23-13)15(14)26-17/h1-5,8-9,22,24H,6-7H2,(H,19,23)(H,20,21,25)
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InChIKey
PGETVCQNSNDKAY-UHFFFAOYSA-N
Physicochemical Property
logP
3.4614
Rotatable Bonds
4
Heavy Atom Count
26
Polar Areas
102.93
Hydrogen Bond Donor Count
4
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: 57951336
ChEMBL ID
CHEMBL3715796
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: PT00980, Aurora kinase A
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000012 Sf21 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 168 nM
   TI
   LI
   LO
   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000111 MDA-MB-231 Homo sapiens (Human)  1
1
IC50 = 3100 nM
   TI
   LI
   LO
   TS
CL000145 NCI-H460 Homo sapiens (Human)  1
1
IC50 = 4000 nM
   TI
   LI
   LO
   TS