1-(((3'-(2'-Chlorobenzoyl)-1'-(4'-(trifluoromethoxy)phenyl)urea)-1'-yl)thio)-3-(2,6-difluorobenzoyl)-1-(4-(trifluoromethoxy)phenyl)urea

ID: ALA2229534

PubChem CID: 42631316

Max Phase: Preclinical

Molecular Formula: C30H17ClF8N4O6S

Molecular Weight: 748.99

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NC(=O)N(SN(C(=O)NC(=O)c1c(F)cccc1F)c1ccc(OC(F)(F)F)cc1)c1ccc(OC(F)(F)F)cc1)c1ccccc1Cl

Standard InChI:  InChI=1S/C30H17ClF8N4O6S/c31-21-5-2-1-4-20(21)25(44)40-27(46)42(16-8-12-18(13-9-16)48-29(34,35)36)50-43(17-10-14-19(15-11-17)49-30(37,38)39)28(47)41-26(45)24-22(32)6-3-7-23(24)33/h1-15H,(H,40,44,46)(H,41,45,47)

Standard InChI Key:  XKHSZCPYZXYHRS-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2229534

   N-[[N-[(2-chlorobenzoyl)carbamoyl]-4-(trifluoromethoxy)anilino]sulfanyl-[4-(trifluoromethoxy)phenyl]carbamoyl]-2,6-difluorobenzamide

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

Calculated Properties

Molecular Weight: 748.99

Molecular Weight (Monoisotopic): 748.0430

AlogP: 8.39

#Rotatable Bonds: 8

Polar Surface Area: 117.28

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.99

CX Basic pKa: ┄

CX LogP: 9.51

CX LogD: 9.41

Aromatic Rings: 4

Heavy Atoms: 50

QED Weighted: 0.14

Np Likeness Score: -0.95

References

1. Sun R, Zhang Y, Chen L, Li Y, Li Q, Song H, Huang R, Bi F, Wang Q..  (2009)  Design, synthesis, and insecticidal activities of new N-benzoyl-N'-phenyl-N'-sulfenylureas.,  57  (9): [PMID:19326865] [10.1021/jf900324a]

Source

Source(1):

• Scientific Literature