General Information of the Compound
Compound ID
CP0891957
Compound Name
1-(1-(Pyridin-4-yl)ethylidene)-2-(4-(4-nitrophenyl)thiazol-2-yl)hydrazine
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Structure
Formula
C16H13N5O2S
Molecular Weight
339.38
Canonical SMILES
C/C(=N/Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)c1ccncc1
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InChI
InChI=1S/C16H13N5O2S/c1-11(12-6-8-17-9-7-12)19-20-16-18-15(10-24-16)13-2-4-14(5-3-13)21(22)23/h2-10H,1H3,(H,18,20)/b19-11-
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InChIKey
VPNILJGONDFWMI-ODLFYWEKSA-N
Physicochemical Property
logP
3.9494
Rotatable Bonds
5
Heavy Atom Count
24
Polar Areas
93.31
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
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: 71456517
ChEMBL ID
CHEMBL2151562
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 = 13.12 nM
   TI
   LI
   LO
   TS