Details of the Drug

General Information of Drug (ID: DMS3XUC)

Drug Name
1-(cyclohexyl)methyl-5'-O-tritylinosine
Synonyms CHEMBL211259; BDBM50194181
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): 2 Molecular Weight (mw) 606.7
Logarithm of the Partition Coefficient (xlogp) 5.1
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C36H38N4O5
IUPAC Name
1-(cyclohexylmethyl)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(trityloxymethyl)oxolan-2-yl]purin-6-one
Canonical SMILES
C1CCC(CC1)CN2C=NC3=C(C2=O)N=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)COC(C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7)O)O
InChI
InChI=1S/C36H38N4O5/c41-31-29(22-44-36(26-15-7-2-8-16-26,27-17-9-3-10-18-27)28-19-11-4-12-20-28)45-35(32(31)42)40-24-37-30-33(40)38-23-39(34(30)43)21-25-13-5-1-6-14-25/h2-4,7-12,15-20,23-25,29,31-32,35,41-42H,1,5-6,13-14,21-22H2/t29-,31-,32-,35-/m1/s1
InChIKey
CFSSQQKSMHGUJB-QSYCCZFCSA-N
Cross-matching ID
PubChem CID
16082760
TTD ID
D03ITH

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Thymidine phosphorylase (TYMP) TTO0IB8 TYPH_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) 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
Thymidine phosphorylase (TYMP) DTT TYMP 6.50E-01 -0.03 -0.25
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 5'-O-tritylinosine and analogues as allosteric inhibitors of human thymidine phosphorylase. J Med Chem. 2006 Sep 7;49(18):5562-70.