General Information of the Compound
Compound ID
CP0518252
Compound Name
US9125915, compound 18
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Structure
Formula
C25H23ClN6O2S
Molecular Weight
507.019
Canonical SMILES
COc1ncccc1NC(=O)C[C@@H]1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(Cl)cc1
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InChI
InChI=1S/C25H23ClN6O2S/c1-13-14(2)35-25-21(13)22(16-7-9-17(26)10-8-16)29-19(23-31-30-15(3)32(23)25)12-20(33)28-18-6-5-11-27-24(18)34-4/h5-11,19H,12H2,1-4H3,(H,28,33)/t19-/m0/s1
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InChIKey
MGYLEFLOKAYSBT-IBGZPJMESA-N
Physicochemical Property
logP
5.23196
Rotatable Bonds
5
Heavy Atom Count
35
Polar Areas
94.29
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
8
Complexity
35

"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: 59569004
ChEMBL ID
CHEMBL3892997
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: PT01462, Bromodomain-containing protein 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 146.8 nM
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