Propyl phosphate

ID: ALA144328

Chembl Id: CHEMBL144328

Cas Number: 1623-06-9

PubChem CID: 74188

Max Phase: Preclinical

Molecular Formula: C3H9O4P

Molecular Weight: 140.07

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Synonyms: Phosphoric Acid Monopropyl Ester | Propyl Phosphate | Propyl dihydrogen phosphate|Propyl phosphate|1623-06-9|Phosphoric acid, monopropyl ester|Monopropyl phosphate|Propyl hydrogen phosphate|Propyl phosphate, (PrO)(HO)2PO|NSC-41909|EINECS 216-601-8|NSC 41909|BRN 1702876|monopropylphosphat|Phosphoric acid monopropyl ester|propyl diwasserstoff phosphat|PROPOXYPHOSPHONIC ACID|Y295RBH8BG|SCHEMBL57642|mono-n-propyl phosphoric acid|4-01-00-01427 (Beilstein Handbook Reference)|CHEMBL144328|DTXSID1086271Show More

Canonical SMILES:  CCCOP(=O)(O)O

Standard InChI:  InChI=1S/C3H9O4P/c1-2-3-7-8(4,5)6/h2-3H2,1H3,(H2,4,5,6)

Standard InChI Key:  MHZDONKZSXBOGL-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

Associated Targets(Human)

DCXR Tbio L-xylulose reductase (11 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 140.07Molecular Weight (Monoisotopic): 140.0238AlogP: 0.51#Rotatable Bonds: 3
Polar Surface Area: 66.76Molecular Species: ACIDHBA: 2HBD: 2
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 1.82CX Basic pKa: CX LogP: 0.24CX LogD: -2.80
Aromatic Rings: Heavy Atoms: 8QED Weighted: 0.56Np Likeness Score: 0.81

References

1. Carbone V, Darmanin C, Ishikura S, Hara A, El-Kabbani O..  (2003)  Structure-based design of inhibitors of human L-xylulose reductase modelled into the active site of the enzyme.,  13  (8): [PMID:12668014] [10.1016/s0960-894x(03)00166-5]
2. Gossman W, Oldfield E..  (2002)  Quantitative structure--activity relations for gammadelta T cell activation by phosphoantigens.,  45  (22): [PMID:12383012] [10.1021/jm020224n]
3. Bosco M, Massarweh A, Iatmanen-Harbi S, Bouhss A, Chantret I, Busca P, Moore SE, Gravier-Pelletier C..  (2017)  Synthesis and biological evaluation of chemical tools for the study of Dolichol Linked Oligosaccharide Diphosphatase (DLODP).,  125  [PMID:27769035] [10.1016/j.ejmech.2016.10.013]

Source