Details of the Drug

General Information of Drug (ID: DMPTMKH)

Drug Name
KN-93
Synonyms
kn-93; 139298-40-1; KN 93; KN93; Methoxybenzene-sulfonamide; C26H29ClN2O4S; CHEMBL155333; (E)-N-(2-(((3-(4-Chlorophenyl)allyl)(methyl)amino)methyl)phenyl)-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide; 2-(N-(2-Hydroxyethyl)-N-(4-methoxybenzenesulfonyl))amino-N-(4-chlorocinnamyl)-N-methylbenzylamine; N-(2-(((3-(4-Chlorophenyl)-2-propenyl)methylamino)methyl)phenyl)-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide; Benzenesulfonamide, N-(2-(((3-(4-chlorophenyl)-2-propenyl)methylamino)methyl)ph
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 501
Logarithm of the Partition Coefficient (xlogp) 4.5
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C26H29ClN2O4S
IUPAC Name
N-[2-[[[(E)-3-(4-chlorophenyl)prop-2-enyl]-methylamino]methyl]phenyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide
Canonical SMILES
CN(C/C=C/C1=CC=C(C=C1)Cl)CC2=CC=CC=C2N(CCO)S(=O)(=O)C3=CC=C(C=C3)OC
InChI
InChI=1S/C26H29ClN2O4S/c1-28(17-5-6-21-9-11-23(27)12-10-21)20-22-7-3-4-8-26(22)29(18-19-30)34(31,32)25-15-13-24(33-2)14-16-25/h3-16,30H,17-20H2,1-2H3/b6-5+
InChIKey
LLLQTDSSHZREGW-AATRIKPKSA-N
Cross-matching ID
PubChem CID
5312122
ChEBI ID
CHEBI:91460
CAS Number
139298-40-1
TTD ID
D0XT3Z
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
CaM-kinase II (CAMK2) TTFYL58 KCC2A_HUMAN ; KCC2B_HUMAN ; KCC2D_HUMAN ; KCC2G_HUMAN Inhibitor [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Calcium/calmodulin-dependent protein kinase type 1 (CAMK1) OTRN55RE KCC1A_HUMAN Gene/Protein Processing [3]
G1/S-specific cyclin-D1 (CCND1) OT8HPTKJ CCND1_HUMAN Gene/Protein Processing [4]
Retinoblastoma-associated protein (RB1) OTQJUJMZ RB_HUMAN Post-Translational Modifications [4]
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
CaM-kinase II (CAMK2) DTT CAMK2A; CAMK2B; CAMK2D; CAMK2G 1.34E-02 -0.33 -0.93
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 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: 6002).
2 Discovery of a 3-amino-6-phenyl-pyridazine derivative as a new synthetic antineuroinflammatory compound. J Med Chem. 2002 Jan 31;45(3):563-6.
3 Calmodulin-dependent kinase I regulates adrenal cell expression of aldosterone synthase. Endocrinology. 2002 Sep;143(9):3651-7. doi: 10.1210/en.2001-211359.
4 Calcium/calmodulin-dependent kinase I and calcium/calmodulin-dependent kinase kinase participate in the control of cell cycle progression in MCF-7 human breast cancer cells. Cancer Res. 2005 Jun 15;65(12):5408-16. doi: 10.1158/0008-5472.CAN-05-0271.