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]
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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
CAS Number: 115787-68-3
TTD ID: D05UPB

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]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Purine nucleoside phosphorylase (PNP)	OTO5NIJ2	PNPH_HUMAN	Gene/Protein Processing	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

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)

MEA Detail

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.
3	PD 141955 and CI-972: 9-deazaguanine analog purine nucleoside phosphorylase inhibitors. I. Suppression of the human mixed lymphocyte reaction (MLR). Agents Actions. 1993;39 Spec No:C96-8.