General Information of Drug (ID: DMJL10P)

Drug Name
Isoxyl
Synonyms
Tiocarlide; Thiocarlide; Tiocarlid; 910-86-1; Disocarban; Datanil; Tiocarlidum [INN-Latin]; Tiocarlida [INN-Spanish]; 4,4'-Diisoamyloxythiocarbanilide; 4,4'-Bis(isopentyloxy)thiocarbanilide; Tiocarlide [INN:BAN:DCF]; UNII-43M23X81Y2; C23H32N2O2S; N,N'-Bis(4-(3-methylbutoxy)phenyl)thiourea; EINECS 213-006-5; CARBANILIDE, 4,4'-BIS(ISOPENTYLOXY)THIO-; BRN 2546347; Thiourea, N,N'-bis[4-(3-methylbutoxy)phenyl]-; Thiourea, N,N'-bis(4-(3-methylbutoxy)phenyl)-; NSC742400; 43M23X81Y2; Amixyl; Disoxyl; Tiocarlida; Tiocarlidum; BRN2546347; Tiocarlide (INN); Tiocarlide [INN:DCF]; Thiourea, N,N'-bis(4-(3-methylbutoxy)phenyl)-(9CI)
Indication
Disease Entry ICD 11 Status REF
Bacterial infection 1A00-1C4Z Approved [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 400.6
Logarithm of the Partition Coefficient (xlogp) 6.4
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C23H32N2O2S
IUPAC Name
1,3-bis[4-(3-methylbutoxy)phenyl]thiourea
Canonical SMILES
CC(C)CCOC1=CC=C(C=C1)NC(=S)NC2=CC=C(C=C2)OCCC(C)C
InChI
InChI=1S/C23H32N2O2S/c1-17(2)13-15-26-21-9-5-19(6-10-21)24-23(28)25-20-7-11-22(12-8-20)27-16-14-18(3)4/h5-12,17-18H,13-16H2,1-4H3,(H2,24,25,28)
InChIKey
BWBONKHPVHMQHE-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
3001386
ChEBI ID
CHEBI:135637
CAS Number
910-86-1
TTD ID
D0I8CA

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Acyl-CoA desaturase (SCD) TT6RIOV ACOD_HUMAN Binder [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Bacterial infection
ICD Disease Classification 1A00-1C4Z
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Acyl-CoA desaturase (SCD) DTT SCD 4.73E-01 0.2 0.54
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Has nature already identified all useful antibacterial targets Curr Opin Microbiol. 2008 Oct;11(5):387-92.