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Compounds
ALA3306297

ethyl hydrogen acetylphosphonate

ID: ALA3306297

PubChem CID: 20532313

Max Phase: Preclinical

Molecular Formula: C4H9O4P

Molecular Weight: 152.09

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCOP(=O)(O)C(C)=O

Standard InChI: InChI=1S/C4H9O4P/c1-3-8-9(6,7)4(2)5/h3H2,1-2H3,(H,6,7)

Standard InChI Key: WUXJCOASEDOVAS-UHFFFAOYSA-N

Molfile:

     RDKit          2D

  9  8  0  0  0  0  0  0  0  0999 V2000
    4.7081  -12.5293    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.5331  -12.5293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1206  -11.8148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2792  -12.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9936  -12.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9936  -11.2917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7081  -13.3543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9456  -13.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7706  -13.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  1  3  2  0
  4  5  1  0
  5  1  1  0
  5  6  2  0
  1  7  1  0
  2  8  1  0
  8  9  1  0
M  END

Alternative Forms

Alternative Forms:

ALA3306297
Lithium;acetyl(ethoxy)phosphinate
Parent:

ALA3306297
Acetyl(ethoxy)phosphinic acid

Associated Targets(non-human)

dxs 1-deoxy-D-xylulose-5-phosphate synthase (3 Activities)

Discover Target: dxs

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

Calculated Properties

Molecular Weight: 152.09	Molecular Weight (Monoisotopic): 152.0238	AlogP: 0.75	#Rotatable Bonds: 3
Polar Surface Area: 63.60	Molecular Species: ACID	HBA: 3	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 4	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 0.83	CX Basic pKa: ┄	CX LogP: -0.46	CX LogD: -2.76
Aromatic Rings: ┄	Heavy Atoms: 9	QED Weighted: 0.61	Np Likeness Score: 0.28

References

1. Masini T, Hirsch AK.. (2014) Development of inhibitors of the 2C-methyl-D-erythritol 4-phosphate (MEP) pathway enzymes as potential anti-infective agents., 57 (23): [PMID:25210872] [10.1021/jm5010978]

Source

Source(1):

Scientific Literature

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