Details of the Drug

General Information of Drug (ID: DM70SEQ)

Drug Name

PMID18800762C16

Synonyms

bisphosphonate, 16; GTPL3195; BDBM25260; ZINC49881424

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 is unavailable

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

387.39

Logarithm of the Partition Coefficient (xlogp)

0.1

Rotatable Bond Count (rotbonds)

15

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C15H35NO6P2
IUPAC Name: [2-[dodecyl(methyl)amino]-1-phosphonoethyl]phosphonic acid
Canonical SMILES: CCCCCCCCCCCCN(C)CC(P(=O)(O)O)P(=O)(O)O
InChI: InChI=1S/C15H35NO6P2/c1-3-4-5-6-7-8-9-10-11-12-13-16(2)14-15(23(17,18)19)24(20,21)22/h15H,3-14H2,1-2H3,(H2,17,18,19)(H2,20,21,22)
InChIKey: FQYMJTHEUPKDPQ-UHFFFAOYSA-N

Cross-matching ID

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]

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Molecular Interaction Atlas (MIA)

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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

Molecular Expression Atlas (MEA)

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References

1	Inhibition of geranylgeranyl diphosphate synthase by bisphosphonates: a crystallographic and computational investigation. J Med Chem. 2008 Sep 25;51(18):5594-607.