ID: ALA2230189

Max Phase: Preclinical

Molecular Formula: C21H17FN2O6

Molecular Weight: 412.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)CN1C(=O)COc2cc(N3C(=O)c4ccc(C)cc4C3=O)c(F)cc21

Standard InChI:  InChI=1S/C21H17FN2O6/c1-3-29-19(26)9-23-16-7-14(22)15(8-17(16)30-10-18(23)25)24-20(27)12-5-4-11(2)6-13(12)21(24)28/h4-8H,3,9-10H2,1-2H3

Standard InChI Key:  LQIFMIOSFNAFND-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: 412.37

Molecular Weight (Monoisotopic): 412.1071

AlogP: 2.22

#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: 1.86

CX LogD: 1.86

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.56

Np Likeness Score: -1.35

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