General Information of the Compound
Compound ID
CP0635195
Compound Name
2-(3-hydroxyphenylamino)-N-(6H-thiazolo[5,4-e]indazol-2-yl)propanamide
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Structure
Formula
C17H15N5O2S
Molecular Weight
353.407
Canonical SMILES
CC(Nc1cccc(O)c1)C(=O)Nc1nc2ccc3[nH]ncc3c2s1
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InChI
InChI=1S/C17H15N5O2S/c1-9(19-10-3-2-4-11(23)7-10)16(24)21-17-20-14-6-5-13-12(8-18-22-13)15(14)25-17/h2-9,19,23H,1H3,(H,18,22)(H,20,21,24)
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InChIKey
JCAKIRPULCVXNW-UHFFFAOYSA-N
Physicochemical Property
logP
3.3173
Rotatable Bonds
4
Heavy Atom Count
25
Polar Areas
102.93
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
6
Complexity
25

"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: 24769422
SID: 49690726
ChEMBL ID
CHEMBL3716347
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 = 47 nM
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Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000111 MDA-MB-231 Homo sapiens (Human)  1
1
IC50 = 1600 nM
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