Details of the Drug

General Information of Drug (ID: DMDE8YS)

Drug Name
TW-37
Synonyms
TW-37; 877877-35-5; N-[4-(2-tert-Butylphenylsulfonyl)phenyl]-2,3,4-trihydroxy-5-(2-isopropylbenzyl)benzamide; tw 37; CHEMBL217354; N-(4-((2-(tert-butyl)phenyl)sulfonyl)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; N-(4-((2-Tert-Butylphenyl)sulfonyl)phenyl)-2,3,4-trihydroxy-5-((2-isopropylphenyl)methyl)benzamide
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 573.7
Logarithm of the Partition Coefficient (xlogp) 7.8
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C33H35NO6S
IUPAC Name
N-[4-(2-tert-butylphenyl)sulfonylphenyl]-2,3,4-trihydroxy-5-[(2-propan-2-ylphenyl)methyl]benzamide
Canonical SMILES
CC(C)C1=CC=CC=C1CC2=CC(=C(C(=C2O)O)O)C(=O)NC3=CC=C(C=C3)S(=O)(=O)C4=CC=CC=C4C(C)(C)C
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)
InChIKey
PQAPVTKIEGUPRN-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11455910
ChEBI ID
CHEBI:95008
CAS Number
877877-35-5
TTD ID
D00LHS
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Apoptosis regulator Bcl-2 (BCL-2) TTJGNVC BCL2_HUMAN Inhibitor [1]
Bcl-x messenger RNA (BCL2L1 mRNA) TTRE6AX B2CL1_HUMAN Inhibitor [2]
Induced myeloid leukemia cell differentiation protein Mcl-1 (MCL1) TTL53M6 MCL1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Apoptosis regulator Bcl-2 (BCL-2) DTT BCL2 2.52E-02 0.17 0.72
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Structure-based design of potent small-molecule inhibitors of anti-apoptotic Bcl-2 proteins. J Med Chem. 2006 Oct 19;49(21):6139-42.
2 Fragment-based deconstruction of Bcl-xL inhibitors. J Med Chem. 2010 Mar 25;53(6):2577-88.