ID: ALA2230183

Max Phase: Preclinical

Molecular Formula: C21H16FN3O8

Molecular Weight: 457.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)C(C)N1C(=O)COc2cc(F)c(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)cc21

Standard InChI:  InChI=1S/C21H16FN3O8/c1-3-32-21(29)10(2)23-16-8-15(14(22)7-17(16)33-9-18(23)26)24-19(27)12-5-4-11(25(30)31)6-13(12)20(24)28/h4-8,10H,3,9H2,1-2H3

Standard InChI Key:  GMSGVBIVVSWHED-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: 457.37

Molecular Weight (Monoisotopic): 457.0921

AlogP: 2.21

#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: 1.85

CX LogD: 1.85

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.29

Np Likeness Score: -1.34

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