Details of the Drug

General Information of Drug (ID: DMOFSLE)

Drug Name
IMD-0354
Synonyms
IMD-2560; IMD-2560); I-kappaB kinase beta inhibitor (dermatological, atopic dermatitis/acne), Institute of Medicinal MolecularDesign; I-kappaB kinase beta inhibitor (oral, rheumatoid arthritis/osteoporosis), IMMD; IKK-beta inhibitor (dermatological, atopic dermatitis/acne), IMMD; IL-6 release inhibitor (oral, rheumatoid arthritis/osteoporosis), IMMD
Indication
Disease Entry ICD 11 Status REF
Acne vulgaris ED80 Phase 1 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 383.67
Logarithm of the Partition Coefficient (xlogp) 6.2
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C15H8ClF6NO2
IUPAC Name
N-[3,5-bis(trifluoromethyl)phenyl]-5-chloro-2-hydroxybenzamide
Canonical SMILES
C1=CC(=C(C=C1Cl)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)O
InChI
InChI=1S/C15H8ClF6NO2/c16-9-1-2-12(24)11(6-9)13(25)23-10-4-7(14(17,18)19)3-8(5-10)15(20,21)22/h1-6,24H,(H,23,25)
InChIKey
CHILCFMQWMQVAL-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
5081913
ChEBI ID
CHEBI:93310
CAS Number
978-62-1
TTD ID
D0Z5DM
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
Inhibitor of nuclear factor kappa-B kinase beta (IKKB) TTJ3E9X IKKB_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Acne vulgaris
ICD Disease Classification ED80
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Inhibitor of nuclear factor kappa-B kinase beta (IKKB) DTT IKBKB 5.74E-08 0.26 0.88
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Activation of histamine H4 receptor inhibits TNFalpha/IMD-0354-induced apoptosis in human salivary NS-SV-AC cells. Apoptosis. 2014 Dec;19(12):1702-11.
2 I B kinase beta inhibitor IMD-0354 suppresses airway remodelling in a Dermatophagoides pteronyssinus-sensitized mouse model of chronic asthma. Clin Exp Allergy. 2011 Jan;41(1):104-15.