ID: ALA2230184

Max Phase: Preclinical

Molecular Formula: C21H15Cl2FN2O6

Molecular Weight: 481.26

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)C(C)N1C(=O)COc2cc(F)c(N3C(=O)c4cc(Cl)c(Cl)cc4C3=O)cc21

Standard InChI:  InChI=1S/C21H15Cl2FN2O6/c1-3-31-21(30)9(2)25-16-7-15(14(24)6-17(16)32-8-18(25)27)26-19(28)10-4-12(22)13(23)5-11(10)20(26)29/h4-7,9H,3,8H2,1-2H3

Standard InChI Key:  JVVJRXARNMQNOY-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: 481.26

Molecular Weight (Monoisotopic): 480.0291

AlogP: 3.61

#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: 3.12

CX LogD: 3.12

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.49

Np Likeness Score: -1.10

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