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
CHEMBL536151
CAS Number
978-62-1
TTD ID
D0Z5DM
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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]
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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.