Details of the Drug

General Information of Drug (ID: DMV0RFU)

Drug Name
CKI-7
Synonyms
120615-25-0; N-(2-Aminoethyl)-5-chloroisoquinoline-8-sulfonamide; CKI 7; N-(2-Aminoethyl)-5-chloroisoquinoline-8-sulphonamide; CKI-7 (free base); UNII-3IE84W82O5; CHEBI:47322; 3IE84W82O5; 8-Isoquinolinesulfonamide,N-(2-aminoethyl)-5-chloro-; 8-Isoquinolinesulfonamide, N-(2-aminoethyl)-5-chloro-; 2csn; CKI; ACMC-20efrf; CHEMBL489157; Isoquinolinesulfonamide, CKI-7; SCHEMBL3491587; BDBM92674; DTXSID20152934; ZINC6415144; MFCD00269886; AKOS027446743; DB03693; NCGC00165762-01; DB-082055; HY-133028; B4936; CS-0109499; FT-0661792; Y7241; W-205095; N-(2-aminoethyl)-5-chloro-isoquinoline-8-sulfonamide; Q27094604; 5-Chloro-isoquinoline-8-sulfonic acid, (2-amino-ethyl)-amide
Indication
Disease Entry ICD 11 Status REF
Mood disorder 6A60-6E23 Preclinical [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 285.75
Logarithm of the Partition Coefficient (xlogp) 0.8
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C11H12ClN3O2S
IUPAC Name
N-(2-aminoethyl)-5-chloroisoquinoline-8-sulfonamide
Canonical SMILES
C1=CC(=C2C=CN=CC2=C1S(=O)(=O)NCCN)Cl
InChI
InChI=1S/C11H12ClN3O2S/c12-10-1-2-11(18(16,17)15-6-4-13)9-7-14-5-3-8(9)10/h1-3,5,7,15H,4,6,13H2
InChIKey
OGKYMFFYOWUTKV-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
129236
ChEBI ID
CHEMBL489157
CAS Number
120615-25-0
UNII
3IE84W82O5
DrugBank ID
DB03693
TTD ID
DONA19
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Casein kinase 1 (CK1) TT7OGZP KC1A_HUMAN ; KC1D_HUMAN ; KC1E_HUMAN ; KC1G1_HUMAN ; KC1G2_HUMAN ; KC1G3_HUMAN Inhibitor [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Casein kinase I isoform alpha (CSNK1A1) OTJ6O1IC KC1A_HUMAN Gene/Protein Processing [3]
Tumor necrosis factor receptor superfamily member 10A (TNFRSF10A) OTBPCU2O TR10A_HUMAN Gene/Protein Processing [3]
Tumor necrosis factor receptor superfamily member 10B (TNFRSF10B) OTA1CPBV TR10B_HUMAN Gene/Protein Processing [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Circadian rhythm as a therapeutic target. Nat Rev Drug Discov. 2021 Apr;20(4):287-307.
2 Crystal structures of two aminoglycoside kinases bound with a eukaryotic protein kinase inhibitor. PLoS One. 2011 May 9;6(5):e19589.
3 Casein kinase I attenuates tumor necrosis factor-related apoptosis-inducing ligand-induced apoptosis by regulating the recruitment of fas-associated death domain and procaspase-8 to the death-inducing signaling complex. Cancer Res. 2004 Nov 1;64(21):8036-44. doi: 10.1158/0008-5472.CAN-04-0762.