Flucythrinate

ID: ALA2289397

Cas Number: 70124-77-5

PubChem CID: 50980

Product Number: F117642, Order Now?

Max Phase: Preclinical

Molecular Formula: C26H23F2NO4

Molecular Weight: 451.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c1ccc(OC(F)F)cc1

Standard InChI:  InChI=1S/C26H23F2NO4/c1-17(2)24(18-11-13-21(14-12-18)32-26(27)28)25(30)33-23(16-29)19-7-6-10-22(15-19)31-20-8-4-3-5-9-20/h3-15,17,23-24,26H,1-2H3

Standard InChI Key:  GBIHOLCMZGAKNG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    5.5306   -8.2151    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 31 32  1  0
 31 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2289397

   Flucythrinate solution

Molecule Features

Natural Product: Yes

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

Calculated Properties

Molecular Weight: 451.47

Molecular Weight (Monoisotopic): 451.1595

AlogP: 6.63

#Rotatable Bonds: 9

Polar Surface Area: 68.55

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.64

CX Basic pKa: ┄

CX LogP: 6.77

CX LogD: 6.77

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.34

Np Likeness Score: -0.71

References

1. KAI H, ICHIBA T, OHTSUKA T, TAKASE A, MASUKO M.  (2000)  Synthesis and Fungicidal Activities of (-Methoxybenzyl) isoxazoles,  25  (3): [10.1584/jpestics.25.240]

Source

Source(1):

• Scientific Literature