Details of the Drug

General Information of Drug (ID: DMMG1K3)

Drug Name
MDL-201112
Synonyms Carbocyclic nucleoside, Hoechst; MDL-201449; MDL-201449A
Indication
Disease Entry ICD 11 Status REF
Colitis 1A40.Z Terminated [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 219.24
Logarithm of the Partition Coefficient (xlogp) 0.2
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C10H13N5O
IUPAC Name
(1R,3S)-3-(6-aminopurin-9-yl)cyclopentan-1-ol
Canonical SMILES
C1C[C@H](C[C@H]1N2C=NC3=C(N=CN=C32)N)O
InChI
InChI=1S/C10H13N5O/c11-9-8-10(13-4-12-9)15(5-14-8)6-1-2-7(16)3-6/h4-7,16H,1-3H2,(H2,11,12,13)/t6-,7+/m0/s1
InChIKey
UZNXSBPBWFLVDK-NKWVEPMBSA-N
Cross-matching ID
PubChem CID
132408
CAS Number
142130-73-2
TTD ID
D01ZEY

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Tumor necrosis factor (TNF) TTF8CQI TNFA_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Colitis
ICD Disease Classification 1A40.Z
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Tumor necrosis factor (TNF) DTT TNF 8.51E-01 0.05 0.27
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 800007330)
2 Effect of the carbocyclic nucleoside analogue MDL 201,112 on inhibition of interferon-gamma-induced priming of Lewis (LEW/N) rat macrophages for enhanced respiratory burst and MHC class II Ia+ antigen expression. J Leukoc Biol. 1994 Aug;56(2):133-44.