General Information of the Compound
Compound ID
CP0018308
Compound Name
CHEMBL2408614
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Formula
C25H21N7O2S2
Molecular Weight
515.624
Canonical SMILES
Nc1ncc(-c2cnn(c2)[C@H]2CC[C@H](O)CC2)c2c(-c3cncs3)c(oc12)-c1cccc2nnsc12
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InChI
InChI=1S/C25H21N7O2S2/c26-25-23-20(17(9-28-25)13-8-29-32(11-13)14-4-6-15(33)7-5-14)21(19-10-27-12-35-19)22(34-23)16-2-1-3-18-24(16)36-31-30-18/h1-3,8-12,14-15,33H,4-7H2,(H2,26,28)/t14-,15-
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InChIKey
QWDMOLLUOYFWOV-SHTZXODSSA-N
Physicochemical Property
logP
5.5447
Rotatable Bonds
4
Heavy Atom Count
36
Polar Areas
128.77
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
11
Complexity
36

"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
CHEMBL2408614
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: PT01223, Aurora kinase B
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000007 HT-29 Homo sapiens (Human)  1
1
IC50 = 1700 nM
   TI
   LI
   LO
   TS
Protein ID: PT01164, Mitogen-activated protein kinase kinase kinase 7
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000067 HCT 116 Homo sapiens (Human)  1
1
IC50 = 43 nM
   TI
   LI
   LO
   TS
Protein ID: PT00864, Vascular endothelial growth factor receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 760 nM
   TI
   LI
   LO
   TS