ID: ALA2230185

Max Phase: Preclinical

Molecular Formula: C22H19FN2O6

Molecular Weight: 426.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)C(C)N1C(=O)COc2cc(F)c(N3C(=O)c4ccc(C)cc4C3=O)cc21

Standard InChI:  InChI=1S/C22H19FN2O6/c1-4-30-22(29)12(3)24-17-9-16(15(23)8-18(17)31-10-19(24)26)25-20(27)13-6-5-11(2)7-14(13)21(25)28/h5-9,12H,4,10H2,1-3H3

Standard InChI Key:  ALERQULQXAIANG-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: 426.40

Molecular Weight (Monoisotopic): 426.1227

AlogP: 2.61

#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: 2.43

CX LogD: 2.43

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.55

Np Likeness Score: -1.14

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