Details of the Drug

General Information of Drug (ID: DMDBZGP)

Drug Name
PNRI-299
Synonyms
PNRI-299; 550368-41-7; UNII-2WW6I6D1Z1; 2WW6I6D1Z1; PNRI299; ZINC1489322; BCP16043; AKOS030526844; CS-3985; HY-15131; 1H-(1,2,4)Triazolo(1,2-a)pyridazine-5-carboxamide, 2-(3-cyanophenyl)-2,3,7,8-tetrahydro-1,3,7-trioxo-N-(phenylmethyl)-
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 401.4
Logarithm of the Partition Coefficient (xlogp) 1.5
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C21H15N5O4
IUPAC Name
N-benzyl-2-(3-cyanophenyl)-1,3,6-trioxo-5H-[1,2,4]triazolo[1,2-a]pyridazine-8-carboxamide
Canonical SMILES
C1C(=O)C=C(N2N1C(=O)N(C2=O)C3=CC=CC(=C3)C#N)C(=O)NCC4=CC=CC=C4
InChI
InChI=1S/C21H15N5O4/c22-11-15-7-4-8-16(9-15)25-20(29)24-13-17(27)10-18(26(24)21(25)30)19(28)23-12-14-5-2-1-3-6-14/h1-10H,12-13H2,(H,23,28)
InChIKey
UPQJVNPKWQFAKQ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10318848
CAS Number
550368-41-7
TTD ID
D06OWM

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Transcription factor AP-1 (JUN) TTN3GBV JUN_HUMAN Inhibitor [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
Transcription factor AP-1 (JUN) DTT JUN 1.13E-03 0.92 1.87
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Chemogenomic identification of Ref-1/AP-1 as a therapeutic target for asthma. Proc Natl Acad Sci U S A. 2003 Feb 4;100(3):1169-73.