General Information of the Compound
Compound ID
CP0878106
Compound Name
SID92763443
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Structure
Formula
C14H20N4S
Molecular Weight
276.409
Canonical SMILES
CC(=NNC(=S)N1CCCCCC1)c1ccccn1
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InChI
InChI=1S/C14H20N4S/c1-12(13-8-4-5-9-15-13)16-17-14(19)18-10-6-2-3-7-11-18/h4-5,8-9H,2-3,6-7,10-11H2,1H3,(H,17,19)
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InChIKey
LYIUREYWAKPINL-UHFFFAOYSA-N
Physicochemical Property
logP
2.5561
Rotatable Bonds
2
Heavy Atom Count
19
Polar Areas
40.52
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
19

"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: 3004977
ChEMBL ID
CHEMBL1717138
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 ~ 730.8 nM
   TI
   LI
   LO
   TS
Protein ID: PT06101, Latent membrane protein 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
AC50 = 2180 nM
   TI
   LI
   LO
   TS