Details of the Drug

General Information of Drug (ID: DMUEKB3)

Drug Name
pyrrolopyrimidine 48
Synonyms GTPL5731; pyrrolopyrimidine 48 [PMID: 22318156]; P-275; 7-benzyl-4-(1-pyridin-2-ylpiperidin-4-yl)oxypyrrolo[2,3-d]pyrimidine.
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 385.5
Logarithm of the Partition Coefficient (xlogp) 4.2
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C23H23N5O
IUPAC Name
7-benzyl-4-(1-pyridin-2-ylpiperidin-4-yl)oxypyrrolo[2,3-d]pyrimidine
Canonical SMILES
C1CN(CCC1OC2=NC=NC3=C2C=CN3CC4=CC=CC=C4)C5=CC=CC=N5
InChI
InChI=1S/C23H23N5O/c1-2-6-18(7-3-1)16-28-15-11-20-22(28)25-17-26-23(20)29-19-9-13-27(14-10-19)21-8-4-5-12-24-21/h1-8,11-12,15,17,19H,9-10,13-14,16H2
InChIKey
ZMRCFNOIVYNNGH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
73755149
TTD ID
D0R8KA

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Voltage-gated sodium channel alpha Nav1.7 (SCN9A) TT4G2JS SCN9A_HUMAN Blocker (channel blocker) [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
Voltage-gated sodium channel alpha Nav1.7 (SCN9A) DTT SCN9A 1.42E-03 -0.12 -0.36
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Discovery and hit-to-lead optimization of pyrrolopyrimidines as potent, state-dependent Na(v)1.7 antagonists. Bioorg Med Chem Lett. 2012 Mar 1;22(5):2052-62.