General Information of the Compound
Compound ID
CP0346525
Compound Name
US9125915, compound 6
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Synonyms
0S6
4f3i
916489-36-6
BDBM179283
CHEBI:83406
CHEMBL3769755
CS-0034388
GGRCIHACOIMRKY-HNNXBMFYSA-N
GTPL7512
HY-111139
MS-417
MS417
Methyl 2-((6S,Z)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetate
Methyl [(6s)-4-(4-Chlorophenyl)-2,3,9-Trimethyl-6h-Thieno[3,2-F][1,2,4]triazolo[4,3-A][1,4]diazepin-6-Yl]acetate
SCHEMBL12228301
US9125915, compound 6
ZINC95921068
methyl (S)-2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6
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Structure
Formula
C20H19ClN4O2S
Molecular Weight
414.918
Canonical SMILES
COC(=O)C[C@@H]1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(Cl)cc1
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InChI
InChI=1S/C20H19ClN4O2S/c1-10-11(2)28-20-17(10)18(13-5-7-14(21)8-6-13)22-15(9-16(26)27-4)19-24-23-12(3)25(19)20/h5-8,15H,9H2,1-4H3/t15-/m0/s1
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InChIKey
GGRCIHACOIMRKY-HNNXBMFYSA-N
Physicochemical Property
logP
4.36266
Rotatable Bonds
3
Heavy Atom Count
28
Polar Areas
69.37
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
7
Complexity
28

"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: 59190723
ChEMBL ID
CHEMBL3769755
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
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
IC50 = 18.2 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 17 nM
Clinical Information about the Compound
Drug 1 ( MS417 )
Drug Name MS417
Target(s)
Bromodomain-containing protein 4 (BRD4)
 Target Info 
Inhibitor