ID: ALA2227944

Max Phase: Preclinical

Molecular Formula: C18H19ClNO8P

Molecular Weight: 443.78

Molecule Type: Small molecule

Representations

Canonical SMILES:  COP(=O)(OC)C(OC(=O)COc1ccc(Cl)cc1C)c1cccc([N+](=O)[O-])c1

Standard InChI:  InChI=1S/C18H19ClNO8P/c1-12-9-14(19)7-8-16(12)27-11-17(21)28-18(29(24,25-2)26-3)13-5-4-6-15(10-13)20(22)23/h4-10,18H,11H2,1-3H3

Standard InChI Key:  RDNNVCGYIMNCMZ-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: 443.78

Molecular Weight (Monoisotopic): 443.0537

AlogP: 4.66

#Rotatable Bonds: 9

Polar Surface Area: 114.20

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.19

CX LogD: 4.19

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.24

Np Likeness Score: -1.17

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