N-[4-[(1-bromo-2-naphthyl)oxy]-3-chloro-phenyl]-2-hydroxy-4-(trifluoromethyl)benzamide

ID: ALA4795291

PubChem CID: 162672673

Max Phase: Preclinical

Molecular Formula: C24H14BrClF3NO3

Molecular Weight: 536.73

Molecule Type: Unknown

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(Oc2ccc3ccccc3c2Br)c(Cl)c1)c1ccc(C(F)(F)F)cc1O

Standard InChI:  InChI=1S/C24H14BrClF3NO3/c25-22-16-4-2-1-3-13(16)5-9-21(22)33-20-10-7-15(12-18(20)26)30-23(32)17-8-6-14(11-19(17)31)24(27,28)29/h1-12,31H,(H,30,32)

Standard InChI Key:  KWOIKIFRJYDRCS-UHFFFAOYSA-N

Molfile:  

 
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    2.7701   -5.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1960   -5.9935    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

  1. Parent:

    ALA4795291

    ---

Associated Targets(Human)

STK39 Tchem STE20/SPS1-related proline-alanine-rich protein kinase (342 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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: 536.73Molecular Weight (Monoisotopic): 534.9798AlogP: 8.02#Rotatable Bonds: 4
Polar Surface Area: 58.56Molecular Species: NEUTRALHBA: 3HBD: 2
#RO5 Violations: 2HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski): 2
CX Acidic pKa: 7.47CX Basic pKa: CX LogP: 7.50CX LogD: 7.24
Aromatic Rings: 4Heavy Atoms: 33QED Weighted: 0.28Np Likeness Score: -1.13

References

1. Fujii S,Kikuchi E,Watanabe Y,Suzuyama H,Ishigami-Yuasa M,Mori T,Isobe K,Uchida S,Kagechika H.  (2020)  Structural development of N-(4-phenoxyphenyl)benzamide derivatives as novel SPAK inhibitors blocking WNK kinase signaling.,  30  (17): [PMID:32738993] [10.1016/j.bmcl.2020.127408]

Source