ID: ALA2230192

Max Phase: Preclinical

Molecular Formula: C20H19FN2O6

Molecular Weight: 402.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)C(C)N1C(=O)COc2cc(F)c(N3C(=O)C4=C(CCCC4)C3=O)cc21

Standard InChI:  InChI=1S/C20H19FN2O6/c1-10(20(27)28-2)22-15-8-14(13(21)7-16(15)29-9-17(22)24)23-18(25)11-5-3-4-6-12(11)19(23)26/h7-8,10H,3-6,9H2,1-2H3

Standard InChI Key:  XGYCOHMPAGGLKW-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: 402.38

Molecular Weight (Monoisotopic): 402.1227

AlogP: 1.86

#Rotatable Bonds: 3

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: 1.03

CX LogP: 1.44

CX LogD: 1.44

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.57

Np Likeness Score: -0.68

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