Details of the Drug

General Information of Drug (ID: DMQPKCD)

Drug Name
PMID28454500-Compound-50
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 179.2
Logarithm of the Partition Coefficient (xlogp) -3.1
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 6
ADMET Property
Absorption Tmax
The time to maximum plasma concentration (Tmax) is 1-1.7 h [1]
Elimination
About 30% to 60% of an orally administered dose is detected unchanged in the urine [1]
Half-life
The concentration or amount of drug in body reduced by one-half in 1.33 hours [1]
Metabolism
The drug is metabolized via the acetylation, decarboxylation, and sulfoxidation [2]
Chemical Identifiers
Formula
C5H9NO4S
IUPAC Name
(2R)-2-amino-3-(carboxymethylsulfanyl)propanoic acid
Canonical SMILES
C([C@@H](C(=O)O)N)SCC(=O)O
InChI
InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
InChIKey
GBFLZEXEOZUWRN-VKHMYHEASA-N
Cross-matching ID
PubChem CID
193653
ChEBI ID
CHEBI:16163
CAS Number
638-23-3
TTD ID
D0G4EK

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cysteines of Keap1 (KEAP1 Cysteines) TT3Z6Y9 KEAP1_HUMAN Modulator [3]
Nuclear factor erythroid 2-related factor 2 (Nrf2) TTA6ZN2 NF2L2_HUMAN Activator [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Nuclear factor erythroid 2-related factor 2 (Nrf2) DTT NFE2L2 4.75E-12 -0.28 -0.58
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 The role for S-carboxymethylcysteine (carbocisteine) in the management of chronic obstructive pulmonary disease. Int J Chron Obstruct Pulmon Dis. 2008;3(4):659-69.
2 Castellino S, Moss L, Wagner D, Borland J, Song I, Chen S, Lou Y, Min SS, Goljer I, Culp A, Piscitelli SC, Savina PM: Metabolism, excretion, and mass balance of the HIV-1 integrase inhibitor dolutegravir in humans. Antimicrob Agents Chemother. 2013 Aug;57(8):3536-46. doi: 10.1128/AAC.00292-13. Epub 2013 May 13.
3 Recent progress in the development of small molecule Nrf2 modulators: a patent review (2012-2016).Expert Opin Ther Pat. 2017 Jul;27(7):763-785.