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
DrugBank ID
DB04339
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.