Details of the Drug

General Information of Drug (ID: DMI245K)

Drug Name
N-(dibenzo[b,d]thiophen-3-ylsulfonyl)-L-valine
Synonyms
N-(dibenzo[b,d]thiophen-3-ylsulfonyl)-L-valine; DB07683; N-(dibenzo[b,d]thiophene-3-sulfonyl) valine; (2S)-3-methyl-2-{8-thiatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaene-5-sulfonamido}butanoic acid
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): 0 Molecular Weight (mw) 363.5
Logarithm of the Partition Coefficient (xlogp) 4.2
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C17H17NO4S2
IUPAC Name
(2S)-2-(dibenzothiophen-3-ylsulfonylamino)-3-methylbutanoic acid
Canonical SMILES
CC(C)[C@@H](C(=O)O)NS(=O)(=O)C1=CC2=C(C=C1)C3=CC=CC=C3S2
InChI
InChI=1S/C17H17NO4S2/c1-10(2)16(17(19)20)18-24(21,22)11-7-8-13-12-5-3-4-6-14(12)23-15(13)9-11/h3-10,16,18H,1-2H3,(H,19,20)/t16-/m0/s1
InChIKey
RZWYSEXQXOXWKA-INIZCTEOSA-N
Cross-matching ID
PubChem CID
24794392
DrugBank ID
DB07683
TTD ID
D0K4ZP

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Matrix metalloproteinase-12 (MMP-12) TTXZ0KQ MMP12_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
Matrix metalloproteinase-12 (MMP-12) DTT MMP12 1.22E-106 5.08 3.56
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.