ID: ALA2253413

Max Phase: Preclinical

Molecular Formula: C14H12Cl2NaO7P

Molecular Weight: 395.13

Molecule Type: Small molecule

Representations

Canonical SMILES:  COP(=O)([O-])C(OC(=O)COc1ccc(Cl)cc1Cl)c1ccco1.[Na+]

Standard InChI:  InChI=1S/C14H13Cl2O7P.Na/c1-20-24(18,19)14(12-3-2-6-21-12)23-13(17)8-22-11-5-4-9(15)7-10(11)16;/h2-7,14H,8H2,1H3,(H,18,19);/q;+1/p-1

Standard InChI Key:  WVXGZFHJBBOPRF-UHFFFAOYSA-M

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: 395.13

Molecular Weight (Monoisotopic): 393.9776

AlogP: 4.04

#Rotatable Bonds: 7

Polar Surface Area: 95.20

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.31

CX Basic pKa:

CX LogP: 2.81

CX LogD: 0.50

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.56

Np Likeness Score: -1.02

References

1. Peng H, Wang T, Xie P, Chen T, He HW, Wan J..  (2007)  Molecular docking and three-dimensional quantitative structure-activity relationship studies on the binding modes of herbicidal 1-(substituted phenoxyacetoxy)alkylphosphonates to the E1 component of pyruvate dehydrogenase.,  55  (5): [PMID:17288442] [10.1021/jf062730h]

2. He HW, Peng H, Wang T, Wang C, Yuan JL, Chen T, He J, Tan X..  (2013)  α-(Substituted-phenoxyacetoxy)-α-heterocyclylmethylphosphonates: synthesis, herbicidal activity, inhibition on pyruvate dehydrogenase complex (PDHc), and application as postemergent herbicide against broadleaf weeds.,  61  (10): [PMID:23398199] [10.1021/jf305153h]

Source

Source(1):

• Scientific Literature