Details of the Drug

General Information of Drug (ID: DM4JBQD)

Drug Name
DPC-333
Synonyms
BMS-561392; UNII-2X066A8676; BMS 561392; CHEMBL489100; DPC-333; BMS561392; 2X066A8676; DPC 333; 611227-74-8; SCHEMBL6350418; GTPL6509; BDBM50247606; C476910000; (2R)-2-[(3R)-3-amino-3-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-2-oxopyrrolidin-1-yl]-N-hydroxy-4-methylpentanamide
Indication
Disease Entry ICD 11 Status REF
Inflammatory bowel disease DD72 Terminated [1]
Rheumatoid arthritis FA20 Terminated [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 476.6
Logarithm of the Partition Coefficient (xlogp) 3.2
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C27H32N4O4
IUPAC Name
(2R)-2-[(3R)-3-amino-3-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-2-oxopyrrolidin-1-yl]-N-hydroxy-4-methylpentanamide
Canonical SMILES
CC1=NC2=CC=CC=C2C(=C1)COC3=CC=C(C=C3)[C@@]4(CCN(C4=O)[C@H](CC(C)C)C(=O)NO)N
InChI
InChI=1S/C27H32N4O4/c1-17(2)14-24(25(32)30-34)31-13-12-27(28,26(31)33)20-8-10-21(11-9-20)35-16-19-15-18(3)29-23-7-5-4-6-22(19)23/h4-11,15,17,24,34H,12-14,16,28H2,1-3H3,(H,30,32)/t24-,27-/m1/s1
InChIKey
QVNZBDLTUKCPGJ-SHQCIBLASA-N
Cross-matching ID
PubChem CID
9847838
CAS Number
611227-74-8
TTD ID
D01DVX
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

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 [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

ICD Disease Classification 15 Disease of the musculoskeletal system/connective tissue
Disease Class ICD-11: FA20 Rheumatoid arthritis
The Studied Tissue Synovial tissue
The Studied Disease Rheumatoid arthritis [ICD-11:FA20]
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
TNF alpha converting enzyme (ADAM17) DTT ADAM17 2.02E-01 0.09 0.23
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: 6509).
2 Emerging drugs for the treatment of chronic obstructive pulmonary disease. Expert Opin Emerg Drugs. 2006 May;11(2):275-91.