Details of the Drug

General Information of Drug (ID: DMB9587)

Drug Name
Amocarzine
Synonyms Phenthiourezine; Thiocarbamazine; CGP-6140; S-80016
Indication
Disease Entry ICD 11 Status REF
Helminth infection 1F90.0 Phase 3 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 371.5
Logarithm of the Partition Coefficient (xlogp) 2.9
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C18H21N5O2S
IUPAC Name
4-methyl-N-[4-(4-nitroanilino)phenyl]piperazine-1-carbothioamide
Canonical SMILES
CN1CCN(CC1)C(=S)NC2=CC=C(C=C2)NC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C18H21N5O2S/c1-21-10-12-22(13-11-21)18(26)20-16-4-2-14(3-5-16)19-15-6-8-17(9-7-15)23(24)25/h2-9,19H,10-13H2,1H3,(H,20,26)
InChIKey
UFLRJROFPAGRPN-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
5464102
ChEBI ID
CHEBI:38946
CAS Number
36590-19-9
TTD ID
D0SH2X

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Acetylcholinesterase (AChE) TT1RS9F ACES_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 Helminth infection
ICD Disease Classification 1F90.0
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Acetylcholinesterase (AChE) DTT ACHE 6.39E-02 -1.07 -1.15
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 The safety and efficacy of amocarzine in African onchocerciasis and the influence of ivermectin on the clinical and parasitological response to treatment. Ann Trop Med Parasitol. 1997 Apr;91(3):281-96.
2 Activity, mechanism of action and pharmacokinetics of 2-tert-butylbenzothiazole and CGP 6140 (amocarzine) antifilarial drugs. Acta Trop. 1992 Aug;51(3-4):195-211.