Details of the Drug

General Information of Drug (ID: DMGB97I)

• Drug Name: (biphenyl-3-ylamino)methylenediphosphonic acid
• Synonyms: CHEMBL55371; AC1NQQUY; (biphenyl-3-ylamino)methylenediphosphonic acid; BPH-218; NSC725581; BDBM50138040; ZINC13532369; NSC-725581; [(3-phenylanilino)-phosphonomethyl]phosphonic acid; [(3-phenylanilino)-phosphono-methyl]phosphonic acid; [(Biphenyl-3-ylamino)-phosphono-methyl]-phosphonic acid; (Biphenyl-3-yl)- aminomethylene-1,1-bisphosphonate (dihydrate); Phosphonic acid, [([1,1'-biphenyl]-3-ylamino)methylene]bis-

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); 343.21
  Logarithm of the Partition Coefficient (xlogp); 0.1
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 5
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C13H15NO6P2
  IUPAC Name: [(3-phenylanilino)-phosphonomethyl]phosphonic acid
  Canonical SMILES: C1=CC=C(C=C1)C2=CC(=CC=C2)NC(P(=O)(O)O)P(=O)(O)O
  InChI: InChI=1S/C13H15NO6P2/c15-21(16,17)13(22(18,19)20)14-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9,13-14H,(H2,15,16,17)(H2,18,19,20)
  InChIKey: IXFMBXNLOHKCPT-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 5277466
  TTD ID: D09USO

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Geranyltranstransferase (FDPS)	TTIKWV4	FPPS_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
Geranyltranstransferase (FDPS)	DTT	FDPS	7.06E-03	-0.73	-2.57

References

• [1] Bisphosphonate inhibitors of ATP-mediated HIV-1 reverse transcriptase catalyzed excision of chain-terminating 3'-azido, 3'-deoxythymidine: a QSAR i... Bioorg Med Chem. 2008 Oct 1;16(19):8959-67.