ID: ALA144328

Max Phase: Preclinical

Molecular Formula: C3H9O4P

Molecular Weight: 140.07

Molecule Type: Small molecule

Representations

Synonyms (2): Phosphoric Acid Monopropyl Ester | Propyl Phosphate
Synonyms from Alternative Forms(2):

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

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

Properties

Molecular Weight: 140.07

Molecular Weight (Monoisotopic): 140.0238

AlogP: 0.51

#Rotatable Bonds: 3

Polar Surface Area: 66.76

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.82

CX Basic pKa:

CX LogP: 0.24

CX LogD: -2.80

Aromatic Rings: 0

Heavy Atoms: 8

QED Weighted: 0.56

Np 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

Source(1):

• Scientific Literature