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]
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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)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

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: CHEBI:47322
CAS Number: 120615-25-0
UNII: 3IE84W82O5
DrugBank ID: DB03693
TTD ID: DONA19

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]

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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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.