Details of the Drug

General Information of Drug (ID: DMKEYSX)

Drug Name

MDL 101,731

Synonyms

Tezacitabine; Fmdc cpd; 130306-02-4; Mdl 101,731; UNII-7607Y95N9S; Mdl 101731; (E)-2'-Deoxy-2'-(fluoromethylene) cytidine; MDL-101731; 2'-Deoxy-2'-(fluoromethylene)cytidine; 7607Y95N9S; Cytidine, 2'-deoxy-2'-(fluoromethylene)-, (2E)-; (E)-2'-Deoxy-2'-(fluoromethylene)cytidine; Tezacitabine [INN]; tezaciabine; Tezacitabine, anhydrous; AC1O5KIG; SCHEMBL18724; SCHEMBL18725; Tezacitabine, anhydrous [INN]; CHEMBL2105467; C10H12FN3O4; DTXSID10156446; GFFXZLZWLOBBLO-ASKVSEFXSA-N; ZINC3777826; KW-2331

Indication

Disease Entry	ICD 11	Status	REF
Gastric adenocarcinoma	2B72	Discontinued in Phase 2	[1]
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Affected Organisms

Humans and other mammals

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

257.22

Logarithm of the Partition Coefficient (xlogp)

-2.3

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C10H12FN3O4
IUPAC Name: 4-amino-1-[(2R,3E,4S,5R)-3-(fluoromethylidene)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
Canonical SMILES: C1=CN(C(=O)N=C1N)[C@H]2/C(=C/F)/[C@@H]([C@H](O2)CO)O
InChI: InChI=1S/C10H12FN3O4/c11-3-5-8(16)6(4-15)18-9(5)14-2-1-7(12)13-10(14)17/h1-3,6,8-9,15-16H,4H2,(H2,12,13,17)/b5-3+/t6-,8+,9-/m1/s1
InChIKey: GFFXZLZWLOBBLO-ASKVSEFXSA-N

Cross-matching ID

PubChem CID: 6435808
CAS Number: 130306-02-4
UNII: 7607Y95N9S
DrugBank ID: DB06433
TTD ID: D05HZI

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Ribonucleoside-diphosphate reductase M2 (RRM2)	TTBWDI0	RIR2_HUMAN	Modulator	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Gastric adenocarcinoma

ICD Disease Classification

2B72

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Ribonucleoside-diphosphate reductase M2 (RRM2)	DTT	RRM2	1.66E-04	2.66	1.68

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800002544)
2	Tezacitabine Hoechst Marion Roussel.Curr Opin Investig Drugs.2000 Sep;1(1):135-40.