ID: ALA2272785

Max Phase: Preclinical

Molecular Formula: C7H14NO5P

Molecular Weight: 223.16

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNC(=O)/C=C(\C)OP(=O)(OC)OC

Standard InChI:  InChI=1S/C7H14NO5P/c1-6(5-7(9)8-2)13-14(10,11-3)12-4/h5H,1-4H3,(H,8,9)/b6-5+

Standard InChI Key:  KRTSDMXIXPKRQR-AATRIKPKSA-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: 223.16

Molecular Weight (Monoisotopic): 223.0610

AlogP: 1.05

#Rotatable Bonds: 5

Polar Surface Area: 73.86

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: -0.47

CX LogD: -0.47

Aromatic Rings: 0

Heavy Atoms: 14

QED Weighted: 0.43

Np Likeness Score: 0.54

References

1. Muralidharan K, Pasalu IC..  (2006)  Assessments of crop losses in rice ecosystems due to stem borer damage (Lepidoptera: Pyralidae),  25  (5): [10.1016/j.cropro.2005.06.007]

2. Carletto J, Martin T, Vanlerberghe-Masutti F, Brévault T..  (2010)  Insecticide resistance traits differ among and within host races in Aphis gossypii.,  66  (3): [PMID:19908228] [10.1002/ps.1874]

3. PubChem BioAssay data set, 

4. PubChem BioAssay data set, 

5. Columbus I, Ghindes-Azaria L, Chen R, Yehezkel L, Redy-Keisar O, Fridkin G, Amir D, Marciano D, Drug E, Gershonov E, Klausner Z, Saphier S, Elias S, Pevzner A, Eichen Y, Parvari G, Smolkin B, Zafrani Y..  (2022)  Studying Lipophilicity Trends of Phosphorus Compounds by ³¹P-NMR Spectroscopy: A Powerful Tool for the Design of P-Containing Drugs.,  65  (12.0): [PMID:35678759] [10.1021/acs.jmedchem.2c00658]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays