Details of the Drug

General Information of Drug (ID: DML97KB)

Drug Name
TAS-106
Indication
Disease Entry ICD 11 Status REF
Head and neck cancer 2D42 Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 267.24
Logarithm of the Partition Coefficient (xlogp) -2.7
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C11H13N3O5
IUPAC Name
4-amino-1-[(2R,3R,4S,5R)-4-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
Canonical SMILES
C#C[C@]1([C@H](O[C@H]([C@@H]1O)N2C=CC(=NC2=O)N)CO)O
InChI
InChI=1S/C11H13N3O5/c1-2-11(18)6(5-15)19-9(8(11)16)14-4-3-7(12)13-10(14)17/h1,3-4,6,8-9,15-16,18H,5H2,(H2,12,13,17)/t6-,8+,9-,11-/m1/s1
InChIKey
JFIWEPHGRUDAJN-DYUFWOLASA-N
Cross-matching ID
PubChem CID
176885
CAS Number
180300-43-0
DrugBank ID
DB06656
TTD ID
D0OR5P
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Mycobacterium RNA polymerase (MycB RNAP) TT79JGK RPOA_MYCTU ; RPOB_MYCTU ; RPOC_MYCTU ; RPOZ_MYCTU Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 ClinicalTrials.gov (NCT00737360) Phase II Study of TAS-106 to Treat Head and Neck Cancer. U.S. National Institutes of Health.
2 Phase I and pharmacokinetic study of 3'-C-ethynylcytidine (TAS-106), an inhibitor of RNA polymerase I, II and III,in patients with advanced solid malignancies.Invest New Drugs.2012 Feb;30(1):316-26.