General Information of the Compound
Compound ID
CP0753507
Compound Name
SID22401243
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Structure
Formula
C24H17BrN4O
Molecular Weight
457.331
Canonical SMILES
O=C(N/N=C/c1c[nH]c2ccccc12)c1[nH]c2ccc(Br)cc2c1-c1ccccc1
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InChI
InChI=1S/C24H17BrN4O/c25-17-10-11-21-19(12-17)22(15-6-2-1-3-7-15)23(28-21)24(30)29-27-14-16-13-26-20-9-5-4-8-18(16)20/h1-14,26,28H,(H,29,30)/b27-14+
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InChIKey
PNONYGHUKJNYMH-MZJWZYIUSA-N
Physicochemical Property
logP
5.8426
Rotatable Bonds
4
Heavy Atom Count
30
Polar Areas
73.04
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
2
Complexity
30

"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: 135521444
ChEMBL ID
CHEMBL2004157
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 ~ 8199.5 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 ~ 7307.8 nM
   TI
   LI
   LO
   TS
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 = 3500 nM
   TI
   LI
   LO
   TS