ID: ALA2230187

Max Phase: Preclinical

Molecular Formula: C20H14FN3O8

Molecular Weight: 443.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)CN1C(=O)COc2cc(F)c(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)cc21

Standard InChI:  InChI=1S/C20H14FN3O8/c1-2-31-18(26)8-22-15-7-14(13(21)6-16(15)32-9-17(22)25)23-19(27)11-4-3-10(24(29)30)5-12(11)20(23)28/h3-7H,2,8-9H2,1H3

Standard InChI Key:  GTVXXMLJRHAZLB-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: 443.34

Molecular Weight (Monoisotopic): 443.0765

AlogP: 1.82

#Rotatable Bonds: 5

Polar Surface Area: 136.36

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.28

CX LogD: 1.28

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.30

Np Likeness Score: -1.57

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