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]
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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)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

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
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]

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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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.