Details of the Drug

General Information of Drug (ID: DMVBI2C)

Drug Name

1,3-propanediphosphonic acid

Synonyms

1,3-Propylenediphosphonic Acid; 1,3-propanediphosphonic acid; Propane-1,3-Diylbis(Phosphonic Acid); 3-phosphonopropylphosphonic acid; CHEMBL1230579; 7702-51-4; AC1L92ZA; SCHEMBL182326; propane-1,3-diphosphonic acid; CTK2H9782; 1,3-Propanediylbisphosphonic acid; ZINC31962397; BDBM50326711; AKOS025402728; P2304; I04-10331

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): 1

Molecular Weight (mw)

204.06

Logarithm of the Partition Coefficient (xlogp)

-3.1

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C3H10O6P2
IUPAC Name: 3-phosphonopropylphosphonic acid
Canonical SMILES: C(CP(=O)(O)O)CP(=O)(O)O
InChI: InChI=1S/C3H10O6P2/c4-10(5,6)2-1-3-11(7,8)9/h1-3H2,(H2,4,5,6)(H2,7,8,9)
InChIKey: PUVMVPFLXCHEOY-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 437081
TTD ID: D0G6CU

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Candida Thymidylate synthase (Candi TMP1)	TTU6BFZ	TYSY_CANAL	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Novel approaches for targeting thymidylate synthase to overcome the resistance and toxicity of anticancer drugs. J Med Chem. 2010 Sep 23;53(18):6539-49.