ID: ALA2230182

Max Phase: Preclinical

Molecular Formula: C20H13Cl2FN2O6

Molecular Weight: 467.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)CN1C(=O)COc2cc(F)c(N3C(=O)c4cc(Cl)c(Cl)cc4C3=O)cc21

Standard InChI:  InChI=1S/C20H13Cl2FN2O6/c1-2-30-18(27)7-24-15-6-14(13(23)5-16(15)31-8-17(24)26)25-19(28)9-3-11(21)12(22)4-10(9)20(25)29/h3-6H,2,7-8H2,1H3

Standard InChI Key:  AJFUHIDQHDWDPV-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: 467.24

Molecular Weight (Monoisotopic): 466.0135

AlogP: 3.22

#Rotatable Bonds: 4

Polar Surface Area: 93.22

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.55

CX LogD: 2.55

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.51

Np Likeness Score: -1.32

References

1. Huang MZ, Luo FX, Mo HB, Ren YG, Wang XG, Ou XM, Lei MX, Liu AP, Huang L, Xu MC..  (2009)  Synthesis and herbicidal activity of isoindoline-1,3-dione substituted benzoxazinone derivatives containing a carboxylic ester group.,  57  (20): [PMID:19772294] [10.1021/jf901897f]

Source

Source(1):

• Scientific Literature