Details of the Drug

General Information of Drug (ID: DMQIBZD)

Drug Name
Silmitasertib
Synonyms CX-4945; CX4945; CX-4945 (Silmitasertib); CX 4945; UNII-C6RWP0N0L2; W-204393
Indication
Disease Entry ICD 11 Status REF
Cholangiocarcinoma 2C12.10 Phase 1/2 [1]
Coronavirus Disease 2019 (COVID-19) 1D6Y Investigative [2]
Therapeutic Class
Antiviral Agents
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 349.8
Logarithm of the Partition Coefficient (xlogp) 4.4
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C19H12ClN3O2
IUPAC Name
5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid
Canonical SMILES
C1=CC(=CC(=C1)Cl)NC2=NC3=C(C=CC(=C3)C(=O)O)C4=C2C=CN=C4
InChI
InChI=1S/C19H12ClN3O2/c20-12-2-1-3-13(9-12)22-18-15-6-7-21-10-16(15)14-5-4-11(19(24)25)8-17(14)23-18/h1-10H,(H,22,23)(H,24,25)
InChIKey
MUOKSQABCJCOPU-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
24748573
ChEBI ID
CHEMBL1230165
CAS Number
1009820-21-6
UNII
C6RWP0N0L2
DrugBank ID
DB15408
TTD ID
D0CP8N
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
HUMAN casein kinase II (CSK2) TTDT8RP CSK21_HUMAN ; CSK22_HUMAN ; CSK23_HUMAN ; CSK2B_HUMAN Inhibitor [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Bcl-2-like protein 1 (BCL2L1) OTRC5K9O B2CL1_HUMAN Gene/Protein Processing [3]
Cyclin-dependent kinase inhibitor 1 (CDKN1A) OTQWHCZE CDN1A_HUMAN Post-Translational Modifications [4]
Mitogen-activated protein kinase 1 (MAPK1) OTH85PI5 MK01_HUMAN Post-Translational Modifications [3]
Mitogen-activated protein kinase 3 (MAPK3) OTCYKGKO MK03_HUMAN Post-Translational Modifications [3]
Small ribosomal subunit protein eS6 (RPS6) OTT4D1LN RS6_HUMAN Post-Translational Modifications [3]
Transcription factor JunB (JUNB) OTG2JXV5 JUNB_HUMAN Gene/Protein Processing [3]
Transcription factor p65 (RELA) OTUJP9CN TF65_HUMAN Post-Translational Modifications [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 ClinicalTrials.gov (NCT02128282) Study of CX-4945 in Combination With Gemcitabine and Cisplatin for Frontline Treatment of Cholangiocarcinoma. U.S. National Institutes of Health.
2 News report, company report or official report of Senhwa Biosciences, Inc. Senhwa Biosciences Silmitasertib Named as Potential COVID-19 Therapy. 2020 March 31.
3 MEK inhibitor PD-0325901 overcomes resistance to CK2 inhibitor CX-4945 and exhibits anti-tumor activity in head and neck cancer. Int J Biol Sci. 2015 Feb 23;11(4):411-22. doi: 10.7150/ijbs.10745. eCollection 2015.
4 Discovery and SAR of 5-(3-chlorophenylamino)benzo[c][2,6]naphthyridine-8-carboxylic acid (CX-4945), the first clinical stage inhibitor of protein kinase CK2 for the treatment of cancer. J Med Chem. 2011 Jan 27;54(2):635-54.