General Information of the Compound
Compound ID
CP0883639
Compound Name
1-(Pyridin-4-ylmethylene)-2-(4-(4-cyanophenyl)thiazol-2-yl)hydrazine
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Structure
Formula
C16H11N5S
Molecular Weight
305.366
Canonical SMILES
N#Cc1ccc(-c2csc(N/N=C\c3ccncc3)n2)cc1
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InChI
InChI=1S/C16H11N5S/c17-9-12-1-3-14(4-2-12)15-11-22-16(20-15)21-19-10-13-5-7-18-8-6-13/h1-8,10-11H,(H,20,21)/b19-10-
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InChIKey
HCCHEOKGYJIUPO-GRSHGNNSSA-N
Physicochemical Property
logP
3.52278
Rotatable Bonds
4
Heavy Atom Count
22
Polar Areas
73.96
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
22

"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: 71456516
ChEMBL ID
CHEMBL2151545
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 = 6750 nM
   TI
   LI
   LO
   TS