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

Topological Polar Surface Area (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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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)

MEA Detail

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.
2	Kinesins and cancer. Nat Rev Cancer. 2012 Jul 24;12(8):527-39.
3	Inhibition of KSP by ARRY-520 induces cell cycle block and cell death via the mitochondrial pathway in AML cells. Leukemia. 2009 Oct;23(10):1755-62.
4	Initial testing (stage 1) of the kinesin spindle protein inhibitor ispinesib by the pediatric preclinical testing program. Pediatr Blood Cancer. 2009 Dec 15;53(7):1255-63.
5	Gateways to clinical trials. Methods Find Exp Clin Pharmacol. 2009 Jan-Feb;31(1):47-57.
6	2011 Pipeline of 4SC AG.