General Information of the Compound
Compound ID
CP0795866
Compound Name
SID17512401
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Structure
Formula
C16H14N6O3S2
Molecular Weight
402.461
Canonical SMILES
Cn1c(SCC(=O)N/N=C/c2ccc([N+](=O)[O-])s2)nnc1-c1ccccc1
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InChI
InChI=1S/C16H14N6O3S2/c1-21-15(11-5-3-2-4-6-11)19-20-16(21)26-10-13(23)18-17-9-12-7-8-14(27-12)22(24)25/h2-9H,10H2,1H3,(H,18,23)/b17-9+
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InChIKey
RKXLMGNKNHQREL-RQZCQDPDSA-N
Physicochemical Property
logP
2.6942
Rotatable Bonds
7
Heavy Atom Count
27
Polar Areas
115.31
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
9
Complexity
27

"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: 6866682
ChEMBL ID
CHEMBL1976567
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: PT06109, Geminin
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000015 SW480 Homo sapiens (Human)  1
1
Potency ~ 29092.9 nM
   TI
   LI
   LO
   TS
Protein ID: PT02997, Isocitrate dehydrogenase [NADP] cytoplasmic
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000156 HT-1080 Homo sapiens (Human)  1
1
Potency ~ 20596.2 nM
   TI
   LI
   LO
   TS
Protein ID: PT06033, Microphthalmia-associated transcription factor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000242 SK-MEL-5 Homo sapiens (Human)  1
1
AC50 = 21540 nM
   TI
   LI
   LO
   TS