Details of the Drug

General Information of Drug (ID: DM1G4S9)

• Drug Name: Sodium Phosphate, Dibasic, Anhydrous
• Synonyms: 7558-79-4; DISODIUM PHOSPHATE; Disodium hydrogen phosphate; Disodium hydrogenorthophosphate; Sodium phosphate dibasic; Acetest; Soda phosphate; Disodium orthophosphate; Sodium hydrogenphosphate; Sodium hydrogen phosphate; Phosphoric acid, disodium salt; Disodium acid phosphate; Phosphate of soda; sec-Sodium phosphate; Disodium acid orthophosphate; Sodium monohydrogen phosphate; Caswell No. 778; Disodium hydrophosphate; Disodium monohydrogen phosphate; Disodium phosphoric acid; FEMA Number 2398

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight; 141.959
  Topological Polar Surface Area; Not Available
  Rotatable Bond Count; 0
  Hydrogen Bond Donor Count; 1
  Hydrogen Bond Acceptor Count; 4
• Chemical Identifiers:
  Formula: HNa2O4P
  IUPAC Name: disodium;hydrogen phosphate
  Canonical SMILES: OP(=O)([O-])[O-].[Na+].[Na+]
  InChI: InChI=1S/2Na.H3O4P/c;;1-5(2,3)4/h;;(H3,1,2,3,4)/q2*+1;/p-2
  InChIKey: BNIILDVGGAEEIG-UHFFFAOYSA-L
• Cross-matching ID:
  PubChem CID: 24203
  ChEBI ID: CHEBI:34683
  CAS Number: 7558-79-4
  TTD ID: D0Q4VO
  INTEDE ID: DR0004

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Carbonic anhydrase IV (CA-IV)	TTZHA0O	CAH4_HUMAN	Inhibitor	[1]

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Steroid 17-alpha-monooxygenase (CYP17A1) Main DME	DEX2KIA	CP17A_HUMAN	Substrate	[2]

Molecular Expression Atlas of This Drug

• The Studied Disease: Discovery agent
• ICD Disease Classification: N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Carbonic anhydrase IV (CA-IV)	DTT	CA4	1.58E-77	-2.02	-1.77
Steroid 17-alpha-monooxygenase (CYP17A1)	DME	CYP17A1	2.29E-05	-8.31E-02	-3.09E-01

References

• [1] Carbonic anhydrase inhibitors. Interaction of isozymes I, II, IV, V, and IX with phosphates, carbamoyl phosphate, and the phosphonate antiviral dru... Bioorg Med Chem Lett. 2004 Dec 6;14(23):5763-7.
• [2] Transcriptional complexes at the CYP17 CRS. Endocr Res. 2002 Nov;28(4):551-8.
• [3] Identifying susceptibility genes for prostate cancer--a family-based association study of polymorphisms in CYP17, CYP19, CYP11A1, and LH-beta. Cancer Epidemiol Biomarkers Prev. 2005 Aug;14(8):2035-9.
• [4] Contribution of human hepatic cytochrome P450s and steroidogenic CYP17 to the N-demethylation of aminopyrine. Xenobiotica. 1999 Feb;29(2):187-93.
• [5] In vitro metabolism of dexamethasone (DEX) in human liver and kidney: the involvement of CYP3A4 and CYP17 (17,20 LYASE) and molecular modelling studies. Biochem Pharmacol. 1997 Sep 1;54(5):605-11.
• [6] Carbonic anhydrase inhibitors: inhibition of mammalian isoforms I-XIV with a series of substituted phenols including paracetamol and salicylic acid. Bioorg Med Chem. 2008 Aug 1;16(15):7424-8.
• [7] Carbonic anhydrase inhibitors. Inhibition of the membrane-bound human and bovine isozymes IV with sulfonamides. Bioorg Med Chem Lett. 2005 Feb 15;15(4):1149-54.
• [8] Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services.
• [9] Carbonic anhydrase inhibitors. Antioxidant polyphenols effectively inhibit mammalian isoforms I-XV. Bioorg Med Chem Lett. 2010 Sep 1;20(17):5050-3.
• [10] Carbonic anhydrase inhibitors. Inhibition of mammalian isoforms I-XIV with a series of natural product polyphenols and phenolic acids. Bioorg Med Chem. 2010 Mar 15;18(6):2159-2164.
• [11] Carbonic anhydrase inhibitors. Interaction of the antitumor sulfamate EMD 486019 with twelve mammalian carbonic anhydrase isoforms: Kinetic and X-r... Bioorg Med Chem Lett. 2008 Aug 1;18(15):4282-6.
• [12] Carbonic anhydrase inhibitors. Interaction of isozymes I, II, IV, V, and IX with carboxylates. Bioorg Med Chem Lett. 2005 Feb 1;15(3):573-8.
• [13] Carbonic anhydrase inhibitors: crystallographic and solution binding studies for the interaction of a boron-containing aromatic sulfamide with mamm... Bioorg Med Chem Lett. 2010 Jun 15;20(12):3601-5.