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Compounds
ALA4746944

sodium 4-Methylpent-3-enyl phosphonic acid

ID: ALA4746944

PubChem CID: 162649401

Max Phase: Preclinical

Molecular Formula: C6H11Na2O3P

Molecular Weight: 164.14

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(C)=CCCP(=O)([O-])[O-].[Na+].[Na+]

Standard InChI: InChI=1S/C6H13O3P.2Na/c1-6(2)4-3-5-10(7,8)9;;/h4H,3,5H2,1-2H3,(H2,7,8,9);;/q;2*+1/p-2

Standard InChI Key: HLCBBCNYTKWPEL-UHFFFAOYSA-L

Molfile:

     RDKit          2D

 12  9  0  0  0  0  0  0  0  0999 V2000
   44.7961   -3.6209    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
   42.7378   -3.8917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   43.1544   -4.6083    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   43.5667   -3.8891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.5836   -5.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.2981   -4.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.0125   -5.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.2981   -3.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7270   -4.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4415   -5.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.8704   -5.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.6460   -3.0584    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
  3  2  1  0
  4  3  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  7  9  1  0
  9 10  1  0
 10  3  1  0
  3 11  2  0
M  CHG  4   1   1   2  -1   4  -1  12   1
M  END

Associated Targets(Human)

BTN3A1 Tchem Butyrophilin subfamily 3 member A1 (291 Activities)

Discover Target: BTN3A1

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: Unknown	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

Calculated Properties

Molecular Weight: 164.14	Molecular Weight (Monoisotopic): 164.0602	AlogP: 1.52	#Rotatable Bonds: 3
Polar Surface Area: 57.53	Molecular Species: ACID	HBA: 1	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 3	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 1.81	CX Basic pKa: ┄	CX LogP: 0.44	CX LogD: -1.92
Aromatic Rings: ┄	Heavy Atoms: 10	QED Weighted: 0.49	Np Likeness Score: 1.54

References

1. Lentini NA,Schroeder CM,Harmon NM,Huang X,Schladetsch MA,Foust BJ,Poe MM,Hsiao CC,Wiemer AJ,Wiemer DF. (2021) Synthesis and Metabolism of BTN3A1 Ligands: Studies on Modifications of the Allylic Alcohol., 12 (1): [PMID:33488975] [10.1021/acsmedchemlett.0c00586]

Source

Source(1):

Scientific Literature

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