Details of the Drug

General Information of Drug (ID: DMDN12L)

Drug Name
2,6-Dihydroanthra/1,9-Cd/Pyrazol-6-One
Synonyms
Anthra[1,9-cd]pyrazol-6(2H)-one; 129-56-6; 1,9-Pyrazoloanthrone; SP600125; Pyrazolanthrone; Dibenzo[cd,g]indazol-6(2H)-one; Pyrazoleanthrone; SP 600125; Anthra-1,9-pyrazol-6-none; SP-600125; CI 70300; 2H-Dibenzo[cd,g]indazol-6-one; JNK Inhibitor II; SAPK Inhibitor II; NSC 75890; UNII-1TW30Y2766; ANTHRA(1,9-cd)PYRAZOL-6(2H)-ONE; EINECS 204-955-6; 2,6-DIHYDROANTHRA/1,9-CD/PYRAZOL-6-ONE; BRN 0746890; CHEMBL7064; MLS002693964; CHEBI:90695; ACPOUJIDANTYHO-UHFFFAOYSA-N; 1TW30Y2766
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1], [2]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 220.23
Topological Polar Surface Area (xlogp) 2.7
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C14H8N2O
IUPAC Name
14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one
Canonical SMILES
C1=CC=C2C(=C1)C3=NNC4=CC=CC(=C43)C2=O
InChI
InChI=1S/C14H8N2O/c17-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)15-16-13/h1-7H,(H,15,16)
InChIKey
ACPOUJIDANTYHO-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
8515
ChEBI ID
CHEBI:90695
CAS Number
129-56-6
DrugBank ID
DB01782
TTD ID
D02PVB

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Dual specificity protein kinase TTK (MPS1) TTP7EGM TTK_HUMAN Inhibitor [1]
Jun N terminal kinase (JNK) TTR2TXZ MK08_HUMAN; MK09_HUMAN; MK10_HUMAN Inhibitor [3]
Stress-activated protein kinase JNK1 (JNK1) TT0K6EO MK08_HUMAN Inhibitor [1]
Stress-activated protein kinase JNK2 (JNK2) TTHS0U8 MK09_HUMAN Inhibitor [4]
Stress-activated protein kinase JNK3 (JNK3) TT056SO MK10_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
Stress-activated protein kinase JNK1 (JNK1) DTT MAPK8 1.48E-07 1.2 2.27
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
2 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 5273).
3 c-Jun N-terminal kinase is required for metalloproteinase expression and joint destruction in inflammatory arthritis. J Clin Invest. 2001 Jul;108(1):73-81.
4 Pharmacological inhibitors of MAPK pathways. Trends Pharmacol Sci. 2002 Jan;23(1):40-5.
5 c-Jun N-terminal kinase inhibitors: a patent review (2010 - 2014).Expert Opin Ther Pat. 2015;25(8):849-72.
6 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 1496).
7 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
8 National Cancer Institute Drug Dictionary (drug id 761238).
9 Functional characterization of CFI-402257, a potent and selective Mps1/TTK kinase inhibitor, for the treatment of cancer. Proc Natl Acad Sci U S A. 2017 Mar 21;114(12):3127-3132.
10 Protein kinase R(PKR)-like endoplasmic reticulum kinase (PERK) inhibitors: a patent review (2010-2015).Expert Opin Ther Pat. 2017 Jan;27(1):37-48.
11 Discovery of highly potent, selective, and brain-penetrant aminopyrazole leucine-rich repeat kinase 2 (LRRK2) small molecule inhibitors. J Med Chem. 2014 Feb 13;57(3):921-36.
12 The JNK inhibitor XG-102 protects against TNBS-induced colitis.PLoS One.2012;7(3):e30985.
13 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
14 Signal integration by JNK and p38 MAPK pathways in cancer development.Nat Rev Cancer.2009 Aug;9(8):537-49.
15 In vitro metabolism of a novel JNK inhibitor tanzisertib: interspecies differences in oxido-reduction and characterization of enzymes involved in metabolism. Xenobiotica. 2015;45(6):465-80.