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

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.