ID: ALA2230191

Max Phase: Preclinical

Molecular Formula: C19H17FN2O6

Molecular Weight: 388.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)CN1C(=O)COc2cc(F)c(N3C(=O)C4=C(CCCC4)C3=O)cc21

Standard InChI:  InChI=1S/C19H17FN2O6/c1-27-17(24)8-21-14-7-13(12(20)6-15(14)28-9-16(21)23)22-18(25)10-4-2-3-5-11(10)19(22)26/h6-7H,2-5,8-9H2,1H3

Standard InChI Key:  FXFRPXZBEBMUSK-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: 388.35

Molecular Weight (Monoisotopic): 388.1071

AlogP: 1.47

#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: 0.87

CX LogD: 0.87

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.58

Np Likeness Score: -0.95

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