ID: ALA2230195

Max Phase: Preclinical

Molecular Formula: C23H25FN2O6

Molecular Weight: 444.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)C(C)(C)N1C(=O)C(C)Oc2cc(F)c(N3C(=O)C4=C(CCCC4)C3=O)cc21

Standard InChI:  InChI=1S/C23H25FN2O6/c1-5-31-22(30)23(3,4)26-17-11-16(15(24)10-18(17)32-12(2)19(26)27)25-20(28)13-8-6-7-9-14(13)21(25)29/h10-12H,5-9H2,1-4H3

Standard InChI Key:  YSMSBKVANVDVGC-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: 444.46

Molecular Weight (Monoisotopic): 444.1697

AlogP: 3.03

#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: 1.03

CX LogP: 2.80

CX LogD: 2.80

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.52

Np Likeness Score: -0.38

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