Details of the Drug

General Information of Drug (ID: DM5QFT4)

Drug Name
Declopramide
Synonyms IBD therapy, Active Biotech; Inflammatory bowel disease therapy, Active Biotech; OXi-104; IMO-B project, Active Biotech; 3-CPA; 3-chloroprocainamide
Indication
Disease Entry ICD 11 Status REF
Inflammatory bowel disease DD72 Discontinued in Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 269.77
Logarithm of the Partition Coefficient (xlogp) 1.7
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C13H20ClN3O
IUPAC Name
4-amino-3-chloro-N-[2-(diethylamino)ethyl]benzamide
Canonical SMILES
CCN(CC)CCNC(=O)C1=CC(=C(C=C1)N)Cl
InChI
InChI=1S/C13H20ClN3O/c1-3-17(4-2)8-7-16-13(18)10-5-6-12(15)11(14)9-10/h5-6,9H,3-4,7-8,15H2,1-2H3,(H,16,18)
InChIKey
YEYAKZXEBSVURO-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
70177
CAS Number
891-60-1
DrugBank ID
DB06421
TTD ID
D09EEV

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Dopamine D2 receptor (D2R) TTEX248 DRD2_HUMAN Modulator [2]
Muscarinic acetylcholine receptor M1 (CHRM1) TTZ9SOR ACM1_HUMAN Modulator [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Caspase-9 (CASP9) OTD4RFFG CASP9_HUMAN Gene/Protein Processing [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Inflammatory bowel disease
ICD Disease Classification DD72
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Muscarinic acetylcholine receptor M1 (CHRM1) DTT CHRM1 5.59E-01 0.19 0.41
Dopamine D2 receptor (D2R) DTT DRD2 2.20E-03 -0.51 -1.35
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800007055)
2 Pharmacokinetics and central nervous system toxicity of declopramide (3-chloroprocainamide) in rats and mice. Anticancer Drugs. 1999 Jan;10(1):79-88.
3 Mechanism of action for N-substituted benzamide-induced apoptosis. Br J Cancer. 2002 Mar 18;86(6):971-8. doi: 10.1038/sj.bjc.6600136.