General Information of the Compound
Compound ID
CP0096121
Compound Name
(N-[(2-tert-butylbenzenesulfonyl)phenyl]-2,3,4-trihydroxy-5-(2-isopropylbenzyl)benzamide
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Synonyms
877877-35-5
CHEMBL217354
N-(4-((2-(tert-butyl)phenyl)sulfonyl)phenyl)-2,3,4-trihydroxy-5-(2-isopropylbenzyl)benzamide
N-(4-((2-Tert-Butylphenyl)sulfonyl)phenyl)-2,3,4-trihydroxy-5-((2-isopropylphenyl)methyl)benzamide
N-(4-(2-tert-butylphenylsulfonyl)phenyl)-2,3,4-trihydroxy-5-(2-isopropylbenzyl)benzamide
N-[4-(2-tert-Butylphenylsulfonyl)phenyl]-2,3,4-trihydroxy-5-(2-isopropylbenzyl)benzamide
N-[4-[(2-tert-Butylphenyl)sulfonyl]phenyl]-2,3,4-trihydroxy-5-[(2-isopropylphenyl)methyl]benzamide
TW-37
tw 37
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Structure
Formula
C33H35NO6S
Molecular Weight
573.711
Canonical SMILES
CC(C)c1ccccc1Cc1cc(C(=O)Nc2ccc(cc2)S(=O)(=O)c2ccccc2C(C)(C)C)c(O)c(O)c1O
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InChI
InChI=1S/C33H35NO6S/c1-20(2)25-11-7-6-10-21(25)18-22-19-26(30(36)31(37)29(22)35)32(38)34-23-14-16-24(17-15-23)41(39,40)28-13-9-8-12-27(28)33(3,4)5/h6-17,19-20,35-37H,18H2,1-5H3,(H,34,38)
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InChIKey
PQAPVTKIEGUPRN-UHFFFAOYSA-N
Physicochemical Property
logP
6.9002
Rotatable Bonds
7
Heavy Atom Count
41
Polar Areas
123.93
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
6
Complexity
41

"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: 11455910
SID: 16554970
ChEMBL ID
CHEMBL217354
DrugBank ID
DB17059
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: PT01216, Apoptosis regulator Bcl-2
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000048 PC-3
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 200 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 700 nM
2 Ki = 290 nM
3 Ki < 300 nM
Clinical Information about the Compound
Drug 1 ( TW-37 )
Drug Name TW-37
Target(s)
Apoptosis regulator Bcl-2 (BCL-2)
 Target Info 
Inhibitor
Induced myeloid leukemia cell differentiation protein Mcl-1 (MCL1)
 Target Info 
Inhibitor
Bcl-x messenger RNA (BCL2L1 mRNA)
 Target Info 
Inhibitor