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

Topological Polar Surface Area (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]

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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

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)

MEA Detail

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.
2	CenterWatch. Drugs in Clinical Trials Database. CenterWatch. 2008.
3	Diversity-oriented synthesis: exploring the intersections between chemistry and biology. Nat Chem Biol. 2005 Jul;1(2):74-84.
4	AP-1 blockade inhibits the growth of normal and malignant breast cells. Oncogene. 2001 May 17;20(22):2771-80.