General Information of the Compound
Compound ID
CP0912886
Compound Name
SID49716858
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Formula
C20H23BrN6OS
Molecular Weight
475.416
Canonical SMILES
Cc1nnc2nc(SCC(=O)NC3CCCCC3)n(-c3ccc(Br)cc3)c(N)c1-2
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InChI
InChI=1S/C20H23BrN6OS/c1-12-17-18(22)27(15-9-7-13(21)8-10-15)20(24-19(17)26-25-12)29-11-16(28)23-14-5-3-2-4-6-14/h7-10,14H,2-6,11,22H2,1H3,(H,23,28)
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InChIKey
VMALHFHYTAXBHO-UHFFFAOYSA-N
Physicochemical Property
logP
3.96122
Rotatable Bonds
5
Heavy Atom Count
29
Polar Areas
98.72
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
29

"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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ChEMBL ID
CHEMBL1477773
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
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   LI
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Protein ID: PT06124, Paired box protein Pax-8
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000097 RMG-I Homo sapiens (Human)  1
1
AC50 = 8510 nM
   TI
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