Details of the Drug

General Information of Drug (ID: DMMUYHX)

Drug Name
L-693612
Synonyms (-)-(2S,4S)-6-(3-Methoxypropyl)-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide 7,7-dioxide; 138301-71-0
Indication
Disease Entry ICD 11 Status REF
Glaucoma/ocular hypertension 9C61 Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 396.6
Logarithm of the Partition Coefficient (xlogp) 1.1
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C14H24N2O5S3
IUPAC Name
(4S,6S)-6-(3-methoxypropyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
Canonical SMILES
CCCN[C@H]1C[C@@H](S(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N)CCCOC
InChI
InChI=1S/C14H24N2O5S3/c1-3-6-16-12-8-10(5-4-7-21-2)23(17,18)14-11(12)9-13(22-14)24(15,19)20/h9-10,12,16H,3-8H2,1-2H3,(H2,15,19,20)/t10-,12-/m0/s1
InChIKey
JNPHBSXNRNBLCV-JQWIXIFHSA-N
Cross-matching ID
PubChem CID
67668482
CAS Number
138301-71-0
TTD ID
D05EPY

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Carbonic anhydrase I (CA-I) TTHQPL7 CAH1_HUMAN Modulator [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Glaucoma/ocular hypertension
ICD Disease Classification 9C61
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Carbonic anhydrase I (CA-I) DTT CA1 5.23E-14 -0.11 -0.41
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Dose-dependent pharmacokinetics of L-693,612, a carbonic anhydrase inhibitor, following oral administration in rats. Pharm Res. 1994 Mar;11(3):438-41.