ID: ALA2289465

Max Phase: Preclinical

Molecular Formula: C17H17F3NO6P

Molecular Weight: 419.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  COP(=O)(OC)C(OC(=O)COc1cccc(C(F)(F)F)c1)c1ccccn1

Standard InChI:  InChI=1S/C17H17F3NO6P/c1-24-28(23,25-2)16(14-8-3-4-9-21-14)27-15(22)11-26-13-7-5-6-12(10-13)17(18,19)20/h3-10,16H,11H2,1-2H3

Standard InChI Key:  GDQIEMYYSPUKAM-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: 419.29

Molecular Weight (Monoisotopic): 419.0746

AlogP: 4.21

#Rotatable Bonds: 8

Polar Surface Area: 83.95

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.27

CX LogP: 3.09

CX LogD: 3.09

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.47

Np Likeness Score: -1.22

References

1. 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