3-biphenyl-3-yl-1-(2-hydroxy-2,2-bis-phosphono-ethyl)-pyridinium

Names and Identifiers

Canonical SMILES: O=P(O)(O)C(O)(C[n+]1cccc(-c2cccc(-c3ccccc3)c2)c1)P(=O)(O)O

Standard InChI: InChI=1S/C19H19NO7P2/c21-19(28(22,23)24,29(25,26)27)14-20-11-5-10-18(13-20)17-9-4-8-16(12-17)15-6-2-1-3-7-15/h1-13,21H,14H2,(H3-,22,23,24,25,26,27)/p+1

Standard InChI Key: SFGYQDTXSJEVCC-UHFFFAOYSA-O

Molfile:

     RDKit          2D

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   -1.9415    1.1551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5125    0.3301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6395    0.0281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0105    2.8860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125    1.7590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5290    1.8696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0
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 22 21  2  0
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M  CHG  1  18   1
M  END

Alternative Forms

Parent:

ALA200335
3-Biphenyl-3-Yl-1-(2-Hydroxy-2,2-Diphosphonoethyl)pyridinium

Associated Targets(Human)

KB (17409 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

HK Hexokinase (115 Activities)

Discover Target: HK

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Dictyostelium discoideum (81 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Molecule Features

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Biocomponents

Calculated Properties

Molecular Weight: 436.32	Molecular Weight (Monoisotopic): 436.0710	AlogP: 2.31	#Rotatable Bonds: 6
Polar Surface Area: 139.17	Molecular Species: ACID	HBA: 3	HBD: 5
#RO5 Violations: ┄	HBA (Lipinski): 8	HBD (Lipinski): 5	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 0.59	CX Basic pKa: ┄	CX LogP: -2.51	CX LogD: -6.30
Aromatic Rings: 3	Heavy Atoms: 29	QED Weighted: 0.30	Np Likeness Score: 0.08

References

1. Hudock MP, Sanz-Rodríguez CE, Song Y, Chan JM, Zhang Y, Odeh S, Kosztowski T, Leon-Rossell A, Concepción JL, Yardley V, Croft SL, Urbina JA, Oldfield E.. (2006) Inhibition of Trypanosoma cruzi hexokinase by bisphosphonates., 49 (1): [PMID:16392806] [10.1021/jm0582625]

Source

Source(1):

Scientific Literature