Details of the Drug

General Information of Drug (ID: DMF9T64)

Drug Name
Phthalic Acid
Synonyms
Phthalic acid (tms); 1,2-Benzenedicarboxylic acid, bis(trimethylsilyl) ester; AC1LAT55; 2078-22-0; Phthalic acid, 2TMS derivative; Bis(trimethylsilyl) phthalate #; SCHEMBL16004864; Phthalic acid bis(trimethylsilyl); JUZOFKLPPHUUMC-UHFFFAOYSA-N; bis(trimethylsilyl) benzene-1,2-dicarboxylate; ORTHO-PHTHALIC ACID BIS(TRIMETHYLSILYL) ESTER
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 166.13
Logarithm of the Partition Coefficient (xlogp) 0.7
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C8H6O4
IUPAC Name
phthalic acid
Canonical SMILES
C1=CC=C(C(=C1)C(=O)O)C(=O)O
InChI
InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)
InChIKey
XNGIFLGASWRNHJ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
1017
ChEBI ID
CHEBI:29069
CAS Number
88-99-3
UNII
6O7F7IX66E
DrugBank ID
DB02746
TTD ID
D0VH8M

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Mycobacterium Nicotinate-nucleotide pyrophosphorylase (MycB nadC) TTH29K0 NADC_MYCTU Inhibitor [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Cytochrome P450 3A4 (CYP3A4) OTQGYY83 CP3A4_HUMAN Gene/Protein Processing [2]
Estrogen receptor (ESR1) OTKLU61J ESR1_HUMAN Protein Interaction/Cellular Processes [3]
Estrogen receptor beta (ESR2) OTXNR2WQ ESR2_HUMAN Protein Interaction/Cellular Processes [3]
Insulin-like growth factor II (IGF2) OTJ4O6MW IGF2_HUMAN Post-Translational Modifications [4]
Nuclear receptor subfamily 1 group I member 2 (NR1I2) OTC5U0N5 NR1I2_HUMAN Gene/Protein Processing [2]
Peroxisome proliferator-activated receptor alpha (PPARA) OTK095PP PPARA_HUMAN Post-Translational Modifications [4]
Peroxisome proliferator-activated receptor gamma (PPARG) OTHMARHO PPARG_HUMAN Protein Interaction/Cellular Processes [5]
Progesterone receptor (PGR) OT0FZ3QE PRGR_HUMAN Protein Interaction/Cellular Processes [6]
Retinoic acid receptor RXR-alpha (RXRA) OTP1TBDM RXRA_HUMAN Protein Interaction/Cellular Processes [5]
Retinoic acid receptor RXR-beta (RXRB) OTNPDXG2 RXRB_HUMAN Protein Interaction/Cellular Processes [5]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
2 The pregnane X receptor regulates gene expression in a ligand- and promoter-selective fashion. Mol Endocrinol. 2005 May;19(5):1170-80.
3 Involvement of suppressor for Gal 1 in the ubiquitin/proteasome-mediated degradation of estrogen receptors. J Biol Chem. 2004 Mar 26;279(13):12020-6. doi: 10.1074/jbc.M312762200. Epub 2003 Dec 30.
4 Maternal levels of endocrine disrupting chemicals in the first trimester of pregnancy are associated with infant cord blood DNA methylation. Epigenetics. 2018;13(3):301-309. doi: 10.1080/15592294.2018.1448680. Epub 2018 Apr 18.
5 Phthalates efficiently bind to human peroxisome proliferator activated receptor and retinoid X receptor , , subtypes: an in silico approach. J Appl Toxicol. 2014 Jul;34(7):754-65. doi: 10.1002/jat.2902. Epub 2013 Jul 11.
6 Recombinant human estrogen, androgen and progesterone receptors for detection of potential endocrine disruptors. Anal Bioanal Chem. 2004 Feb;378(3):664-9. doi: 10.1007/s00216-003-2251-0. Epub 2003 Oct 25.