General Information of Drug (ID: DMLSEJN)

Drug Name
Monastrol
Synonyms
monastrol; 329689-23-8; 254753-54-3; ETHYL 4-(3-HYDROXYPHENYL)-6-METHYL-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXYLATE; 4-(3-Hydroxyphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydro-4H-pyrimidin-5-carboxylic Acid Ethyl Ester; CHEBI:75382; ( inverted exclamation markA)-Monastrol; SR-01000357662; AC1MGLGQ; Probes2_000257; Probes2_000376; Probes1_000312; Probes1_000042; Probes1_000001; Oprea1_487786; Lopac0_000821; KBioSS_000613; CBDivE_015834; KBioGR_000613; BSPBio_001273; MLS006011746; SCHEMBL3168349; KBio3_001085; KBio2_000613
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) 292.36
Logarithm of the Partition Coefficient (xlogp) 1.6
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C14H16N2O3S
IUPAC Name
ethyl 4-(3-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
Canonical SMILES
CCOC(=O)C1=C(NC(=S)NC1C2=CC(=CC=C2)O)C
InChI
InChI=1S/C14H16N2O3S/c1-3-19-13(18)11-8(2)15-14(20)16-12(11)9-5-4-6-10(17)7-9/h4-7,12,17H,3H2,1-2H3,(H2,15,16,20)
InChIKey
LOBCDGHHHHGHFA-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
2987927
ChEBI ID
CHEBI:75382
CAS Number
329689-23-8
DrugBank ID
DB04331
TTD ID
D0ZK2G

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Kinesin-like protein KIF11 (KIF11) TTTRP0H KIF11_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
Kinesin-like protein KIF11 (KIF11) DTT KIF11 5.72E-26 -1.17 -1.31
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.