Details of the Drug

General Information of Drug (ID: DMVOJFW)

Drug Name
N-[(4-methoxyphenyl)sulfonyl]-D-alanine
Synonyms
n-4'-methoxybenzenesulfonyl-d-alanine; N-[(4-methoxyphenyl)sulfonyl]-D-alanine; 918330-60-6; AC1LE3DF; SCHEMBL4618694; CTK3H8025; ZINC91137; DTXSID60351641; MolPort-013-146-011; AKOS017427177; DB08599; D-Alanine, N-[(4-methoxyphenyl)sulfonyl]-; (R)-2-(4-Methoxyphenylsulfonamido)propanoic acid; (2R)-2-(4-methoxybenzenesulfonamido)propanoic acid; (2R)-2-[(4-methoxyphenyl)sulfonylamino]propanoic 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) 259.279
Logarithm of the Partition Coefficient (xlogp) 0.9
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C10H13NO5S
IUPAC Name
(2R)-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid
Canonical SMILES
C[C@H](C(=O)O)NS(=O)(=O)C1=CC=C(C=C1)OC
InChI
InChI=1S/C10H13NO5S/c1-7(10(12)13)11-17(14,15)9-5-3-8(16-2)4-6-9/h3-7,11H,1-2H3,(H,12,13)/t7-/m1/s1
InChIKey
XTCIPBHRVYICGT-SSDOTTSWSA-N
Cross-matching ID
PubChem CID
705712
CAS Number
918330-60-6
DrugBank ID
DB08599
TTD ID
D0M2RC

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.