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]
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]
Molecular Interaction Atlas (MIA) 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) 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.