Details of the Drug

General Information of Drug (ID: DM9ZBO0)

Drug Name
CI-972
Indication
Disease Entry ICD 11 Status REF
Rheumatoid arthritis FA20 Discontinued in Phase 1 [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski):
0		 Molecular Weight 297.76
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 2
Hydrogen Bond Donor Count 5
Hydrogen Bond Acceptor Count 4
Chemical Identifiers
Formula
C11H12ClN5OS
IUPAC Name
2,6-diamino-7-(thiophen-3-ylmethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;hydrochloride
Canonical SMILES
C1=CSC=C1CC2=C(NC3=C2N=C(NC3=O)N)N.Cl
InChI
InChI=1S/C11H11N5OS.ClH/c12-9-6(3-5-1-2-18-4-5)7-8(14-9)10(17)16-11(13)15-7;/h1-2,4,14H,3,12H2,(H3,13,15,16,17);1H
InChIKey
SLNICZJKQXPOJA-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
135418360
ChEBI ID
CHEMBL554876
CAS Number
115787-68-3
TTD ID
D05UPB
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Purine nucleoside phosphorylase (PNP) TTMCF1Y PNPH_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

ICD Disease Classification 15 Disease of the musculoskeletal system/connective tissue
Disease Class ICD-11: FA20 Rheumatoid arthritis
The Studied Tissue Synovial tissue
The Studied Disease Rheumatoid arthritis [ICD-11:FA20]
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Purine nucleoside phosphorylase (PNP) DTT PNP 3.67E-04 1.95 2.55
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 800002367)
2 Inhibitors of human purine nucleoside phosphorylase. Synthesis of pyrrolo[3,2-d]pyrimidines, a new class of purine nucleoside phosphorylase inhibitors as potentially T-cell selective immunosuppressive agents. Description of 2,6-diamino-3,5-dihydro-7-(3-thienylmethyl)-4H-pyrrolo[3,2-d] pyrimidin-4-one. J Med Chem. 1992 May 1;35(9):1605-9.