Details of the Drug

General Information of Drug (ID: DMUQO86)

Drug Name
IM-491
Synonyms
IM-491; UNII-UG82Y9C069; CHEMBL134908; UG82Y9C069; SCHEMBL6444631; BDBM50136259; 2,3-Piperidinedicarboxamide, N3-hydroxy-1-methyl-N2-(4-((2-methyl-4-quinolinyl)methoxy)phenyl)-, (2S,3S)-; 252918-63-1; (2S,3S)-N3-hydroxy-1-methyl-N2-(4-((2-methylquinolin-4-yl)methoxy)phenyl)piperidine-2,3-dicarboxamide; (2S,3S)-1-Methyl-piperidine-2,3-dicarboxylic acid 3-hydroxyamide 2-{[4-(2-methyl-quinolin-4-ylmethoxy)-phenyl]-amide}
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 448.5
Logarithm of the Partition Coefficient (xlogp) 2.6
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C25H28N4O4
IUPAC Name
(2S,3S)-3-N-hydroxy-1-methyl-2-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]piperidine-2,3-dicarboxamide
Canonical SMILES
CC1=NC2=CC=CC=C2C(=C1)COC3=CC=C(C=C3)NC(=O)[C@@H]4[C@H](CCCN4C)C(=O)NO
InChI
InChI=1S/C25H28N4O4/c1-16-14-17(20-6-3-4-8-22(20)26-16)15-33-19-11-9-18(10-12-19)27-25(31)23-21(24(30)28-32)7-5-13-29(23)2/h3-4,6,8-12,14,21,23,32H,5,7,13,15H2,1-2H3,(H,27,31)(H,28,30)/t21-,23-/m0/s1
InChIKey
RJSKOAOWDAMMHR-GMAHTHKFSA-N
Cross-matching ID
PubChem CID
9889867
CAS Number
252918-63-1
TTD ID
D04WWO

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
TNF alpha converting enzyme (ADAM17) TT6AZXG ADA17_HUMAN Inhibitor [1]
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
TNF alpha converting enzyme (ADAM17) DTT ADAM17 3.03E-08 0.15 0.45
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Discovery of beta-benzamido hydroxamic acids as potent, selective, and orally bioavailable TACE inhibitors. Bioorg Med Chem Lett. 2008 Jan 1;18(1):241-6.