Details of the Drug

General Information of Drug (ID: DMGFLI7)

• Drug Name: Carbaphosphonate
• Synonyms: carbaphosphonate; CRB; [1R-(1ALPHA,3BETA,4ALPHA,5BETA)]-5-(PHOSPHONOMETHYL)-1,3,4-TRIHYDROXYCYCLOHEXANE-1-CARBOXYLIC ACID; AC1L9HHC; DB02592; (1S,3R,4R,5S)-1,3,4-trihydroxy-5-(phosphonomethyl)cyclohexanecarboxylic acid; 1,3beta,4alpha-Trihydroxy-5beta-(phosphonomethyl)cyclohexane-1beta-carboxylic acid; (1S,3R,4R,5S)-1,3,4-trihydroxy-5-(phosphonomethyl)cyclohexane-1-carboxylic acid

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 270.17
  Logarithm of the Partition Coefficient (xlogp); -3.3
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 6
  Hydrogen Bond Acceptor Count (hbondacc); 8
• Chemical Identifiers:
  Formula: C8H15O8P
  IUPAC Name: (1S,3R,4R,5S)-1,3,4-trihydroxy-5-(phosphonomethyl)cyclohexane-1-carboxylic acid
  Canonical SMILES: C1[C@@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)O)O)CP(=O)(O)O
  InChI: InChI=1S/C8H15O8P/c9-5-2-8(13,7(11)12)1-4(6(5)10)3-17(14,15)16/h4-6,9-10,13H,1-3H2,(H,11,12)(H2,14,15,16)/t4-,5-,6-,8+/m1/s1
  InChIKey: BKLICLLAHMTUPK-UNGCPHIMSA-N
• Cross-matching ID:
  PubChem CID: 445131
  DrugBank ID: DB02592
  TTD ID: D02XNU

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Bacterial Dehydroquinate synthase (Bact aroB)	TTPS7KA	AROB_ECOLI	Inhibitor	[1]

References

• [1] How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.