Details of the Drug

General Information of Drug (ID: DMYMNBL)

• Drug Name: Phenyl-phosphonic acid
• Synonyms: Phenylphosphonic acid; 1571-33-1; Benzenephosphonic acid; Phosphonic acid, phenyl-; PHENYL PHOSPHONIC ACID; Phosphonic acid, P-phenyl-; UNII-BYD76T2868; NSC 145; EINECS 216-388-1; BRN 2245168; Phenylphosphonic acid, 98%; AI3-52844; NSC145; CHEMBL179801; QLZHNIAADXEJJP-UHFFFAOYSA-N; BYD76T2868; C6H7O3P; SV7; PubChem21303; Phosphonic acid,phenyl-; Dihydrogen phenylphosphonate; AC1L25LB; NCIStruc2_000427; NCIStruc1_000503; ACMC-1C27E; DSSTox_CID_24399; DSSTox_RID_80200; SCHEMBL34998

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 158.09
  Logarithm of the Partition Coefficient (xlogp); 0.5
  Rotatable Bond Count (rotbonds); 1
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C6H7O3P
  IUPAC Name: phenylphosphonic acid
  Canonical SMILES: C1=CC=C(C=C1)P(=O)(O)O
  InChI: InChI=1S/C6H7O3P/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)
  InChIKey: QLZHNIAADXEJJP-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 15295
  CAS Number: 1571-33-1
  TTD ID: D00CIW

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Carbonic anhydrase II (CA-II)	TTANPDJ	CAH2_HUMAN	Inhibitor	[1]
Carbonic anhydrase IV (CA-IV)	TTZHA0O	CAH4_HUMAN	Inhibitor	[1]

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
Carbonic anhydrase II (CA-II)	DTT	CA2	7.95E-08	0.52	0.33

References

• [1] Carbonic anhydrase inhibitors. Interaction of isozymes I, II, IV, V, and IX with organic phosphates and phosphonates. Bioorg Med Chem Lett. 2005 Mar 15;15(6):1683-6.