Details of the Drug

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