General Information of the Compound
Compound ID
CP0944407
Compound Name
1-((1H-indol-3-yl)methylene)-2-(4-(4-fluorophenyl)thiazol-2-yl)hydrazine
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Structure
Formula
C18H13FN4S
Molecular Weight
336.395
Canonical SMILES
Fc1ccc(-c2csc(N/N=C\c3c[nH]c4ccccc34)n2)cc1
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InChI
InChI=1S/C18H13FN4S/c19-14-7-5-12(6-8-14)17-11-24-18(22-17)23-21-10-13-9-20-16-4-2-1-3-15(13)16/h1-11,20H,(H,22,23)/b21-10-
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InChIKey
QEQVBTXXMRGDSL-FBHDLOMBSA-N
Physicochemical Property
logP
4.8765
Rotatable Bonds
4
Heavy Atom Count
24
Polar Areas
53.07
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
24

"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: 136268782
ChEMBL ID
CHEMBL2151672
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: PT01362, Amine oxidase [flavin-containing] B
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000023 BTI-Tn-5B1-4 Trichoplusia ni (Cabbage looper)  1
1
IC50 = 577.99 nM
   TI
   LI
   LO
   TS