Details of the Drug

General Information of Drug (ID: DM0N634)

Drug Name
CITCO
Synonyms
CITCO; 338404-52-7; UNII-D77H8321PB; 6-(4-CHLOROPHENYL)IMIDAZO[2,1-B][1,3]THIAZOLE-5-CARBALDEHYDE O-(3,4-DICHLOROBENZYL)OXIME; CHEMBL458603; D77H8321PB; 6-(4-Chlorophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde-O-(3,4-dichlorobenzyl)oxime; 6-(4-chlorophenyl)imidazo(2,1-b)(1,3)thiazole-5-carbaldehyde O-(3,4-dichlorobenzyl)oxime; CITCO cpd; Spectrum5_001974; BSPBio_001028; SCHEMBL241281; DTXSID4040761; CHEBI:92928; BCBcMAP01_000217; 6-[4-Chlorophenyl]imidazo[2,1-b][1,3]thiazole-5-carbaldehydeo-[3,4-dichlorobenzyl]oxime
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 436.7
Logarithm of the Partition Coefficient (xlogp) 7.3
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C19H12Cl3N3OS
IUPAC Name
(E)-1-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3,4-dichlorophenyl)methoxy]methanimine
Canonical SMILES
C1=CC(=CC=C1C2=C(N3C=CSC3=N2)/C=N/OCC4=CC(=C(C=C4)Cl)Cl)Cl
InChI
InChI=1S/C19H12Cl3N3OS/c20-14-4-2-13(3-5-14)18-17(25-7-8-27-19(25)24-18)10-23-26-11-12-1-6-15(21)16(22)9-12/h1-10H,11H2/b23-10+
InChIKey
ZQWBOKJVVYNKTL-AUEPDCJTSA-N
Cross-matching ID
PubChem CID
9600409
ChEBI ID
CHEMBL92928
CAS Number
338404-52-7
TTD ID
D01BXE
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Orphan nuclear receptor NR1I3 (NR1I3) TTRANFM NR1I3_HUMAN Agonist [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
1-acyl-sn-glycerol-3-phosphate acyltransferase alpha (AGPAT1) OTX65INE PLCA_HUMAN Gene/Protein Processing [3]
1-acyl-sn-glycerol-3-phosphate acyltransferase beta (AGPAT2) OT5I4Y9K PLCB_HUMAN Gene/Protein Processing [3]
1-acylglycerol-3-phosphate O-acyltransferase PNPLA3 (PNPLA3) OTR4990X PLPL3_HUMAN Gene/Protein Processing [4]
Acetyl-CoA carboxylase 1 (ACACA) OT5CQPZY ACACA_HUMAN Gene/Protein Processing [4]
Acyl-coenzyme A thioesterase 1 (ACOT1) OTXFL7WM ACOT1_HUMAN Gene/Protein Processing [3]
Acyl-coenzyme A thioesterase 6 (ACOT6) OTDE5QKC ACOT6_HUMAN Gene/Protein Processing [3]
Carbohydrate-responsive element-binding protein (MLXIPL) OTR9MLLW MLXPL_HUMAN Gene/Protein Processing [4]
Carnitine O-palmitoyltransferase 2, mitochondrial (CPT2) OTIN6G20 CPT2_HUMAN Gene/Protein Processing [3]
Cytosolic acyl coenzyme A thioester hydrolase (ACOT7) OT7C68YV BACH_HUMAN Gene/Protein Processing [3]
Glucose-6-phosphatase catalytic subunit 1 (G6PC1) OTJ6FM9F G6PC1_HUMAN Gene/Protein Processing [5]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction 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: 2758).
2 Identification of a novel human constitutive androstane receptor (CAR) agonist and its use in the identification of CAR target genes. J Biol Chem. 2003 May 9;278(19):17277-83.
3 Farnesol induces fatty acid oxidation and decreases triglyceride accumulation in steatotic HepaRG cells. Toxicol Appl Pharmacol. 2019 Feb 15;365:61-70.
4 Activation of the Constitutive Androstane Receptor induces hepatic lipogenesis and regulates Pnpla3 gene expression in a LXR-independent way. Toxicol Appl Pharmacol. 2016 Jul 15;303:90-100. doi: 10.1016/j.taap.2016.05.006. Epub 2016 May 11.
5 Potential role of estradiol and progesterone in insulin resistance through constitutive androstane receptor. J Mol Endocrinol. 2011 Sep 7;47(2):229-39.