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]
------------------------------------------------------------------------------------

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
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]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

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.