ID: ALA2227682

Max Phase: Preclinical

Molecular Formula: C17H17Cl2O6P

Molecular Weight: 419.20

Molecule Type: Small molecule

Representations

Canonical SMILES:  COP(=O)(OC)C(OC(=O)COc1ccc(Cl)cc1Cl)c1ccccc1

Standard InChI:  InChI=1S/C17H17Cl2O6P/c1-22-26(21,23-2)17(12-6-4-3-5-7-12)25-16(20)11-24-15-9-8-13(18)10-14(15)19/h3-10,17H,11H2,1-2H3

Standard InChI Key:  WQIOJXADIUGZPC-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: 419.20

Molecular Weight (Monoisotopic): 418.0140

AlogP: 5.10

#Rotatable Bonds: 8

Polar Surface Area: 71.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.30

CX LogD: 4.30

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.44

Np Likeness Score: -0.79

References

1. He HW, Yuan JL, Peng H, Chen T, Shen P, Wan SQ, Li Y, Tan HL, He YH, He JB, Li Y..  (2011)  Studies of O,O-dimethyl α-(2,4-dichlorophenoxyacetoxy)ethylphosphonate (HW02) as a new herbicide. 1. Synthesis and herbicidal activity of HW02 and analogues as novel inhibitors of pyruvate dehydrogenase complex.,  59  (9): [PMID:21452831] [10.1021/jf104247w]

Source

Source(1):

• Scientific Literature