Details of the Drug

General Information of Drug (ID: DMM8IAQ)

Drug Name

PNU-142731A

Synonyms

9-[2-Oxo-2-(pyrrolidin-1-yl)ethyl]-2,4-bis(pyrrolidin-1-yl)-9H-pyrimido[4,5-b]indole hydrochloride

Indication

Disease Entry	ICD 11	Status	REF
Asthma	CA23	Phase 2	[1]
------------------------------------------------------------------------------------

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski):
0

Molecular Weight

455

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

4

Hydrogen Bond Donor Count

1

Hydrogen Bond Acceptor Count

5

Chemical Identifiers

Formula: C24H31ClN6O
IUPAC Name: 2-(2,4-dipyrrolidin-1-ylpyrimido[4,5-b]indol-9-yl)-1-pyrrolidin-1-ylethanone;hydrochloride
Canonical SMILES: C1CCN(C1)C2=NC(=NC3=C2C4=CC=CC=C4N3CC(=O)N5CCCC5)N6CCCC6.Cl
InChI: InChI=1S/C24H30N6O.ClH/c31-20(27-11-3-4-12-27)17-30-19-10-2-1-9-18(19)21-22(28-13-5-6-14-28)25-24(26-23(21)30)29-15-7-8-16-29;/h1-2,9-10H,3-8,11-17H2;1H
InChIKey: RLFYAIUQWFELJD-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Eosinophil/lymphocyte-rich accumulation (ELR accum)	TT26HJ8	NOUNIPROTAC	Modulator	[2]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Clinical pipeline report, company report or official report of pubfacts.
2	Preclinical evaluation of anti-inflammatory activities of the novel pyrrolopyrimidine PNU-142731A, a potential treatment for asthma. J Pharmacol Exp Ther. 1999 Jul;290(1):188-95.