N-(4-(Diisopropylcarbamoyl)phenylcarbamoyl)-2,6-difluorobenzamide

ID: ALA2288962

PubChem CID: 71540993

Max Phase: Preclinical

Molecular Formula: C21H23F2N3O3

Molecular Weight: 403.43

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C)N(C(=O)c1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1)C(C)C

Standard InChI:  InChI=1S/C21H23F2N3O3/c1-12(2)26(13(3)4)20(28)14-8-10-15(11-9-14)24-21(29)25-19(27)18-16(22)6-5-7-17(18)23/h5-13H,1-4H3,(H2,24,25,27,29)

Standard InChI Key:  XDDMKWYRGORSKM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   10.2939   -1.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8865   -1.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0680   -1.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6648   -1.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2940   -0.3311    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2950   -3.1580    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1111   -1.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5195   -2.4535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5199   -1.0381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3367   -2.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7451   -3.1615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7455   -1.7461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5623   -3.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9685   -3.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.0117   -3.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4211   -3.8705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4196   -2.4551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0133   -4.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4226   -5.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1961   -4.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2383   -3.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6477   -4.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6461   -3.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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 27 29  1  0
M  END

Associated Targets(non-human)

Plutella xylostella (1838 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mythimna separata (3306 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 403.43Molecular Weight (Monoisotopic): 403.1707AlogP: 4.19#Rotatable Bonds: 5
Polar Surface Area: 78.51Molecular Species: NEUTRALHBA: 3HBD: 2
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 9.05CX Basic pKa: CX LogP: 3.85CX LogD: 3.84
Aromatic Rings: 2Heavy Atoms: 29QED Weighted: 0.79Np Likeness Score: -1.63

References

1. Sun R, Wang Z, Li Y, Xiong L, Liu Y, Wang Q..  (2013)  Design, synthesis, and insecticidal evaluation of new benzoylureas containing amide and sulfonate groups based on the sulfonylurea receptor protein binding site for diflubenzuron and glibenclamide.,  61  (3): [PMID:23305601] [10.1021/jf304468b]

Source