3-((2-chloro-4-(trifluoromethyl)phenoxy)methyl)-N-(2-(methylamino)-2-oxoethyl)benzamide

ID: ALA4861329

PubChem CID: 155153813

Max Phase: Preclinical

Molecular Formula: C18H16ClF3N2O3

Molecular Weight: 400.78

Molecule Type: Unknown

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  CNC(=O)CNC(=O)c1cccc(COc2ccc(C(F)(F)F)cc2Cl)c1

Standard InChI:  InChI=1S/C18H16ClF3N2O3/c1-23-16(25)9-24-17(26)12-4-2-3-11(7-12)10-27-15-6-5-13(8-14(15)19)18(20,21)22/h2-8H,9-10H2,1H3,(H,23,25)(H,24,26)

Standard InChI Key:  ZBJBLDZFXXUVBG-UHFFFAOYSA-N

Molfile:  

 
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   30.4298   -4.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   32.5411   -1.3278    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   29.0149   -1.7377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3075   -2.9636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.5997   -2.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8920   -2.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1842   -2.5556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.8922   -3.7812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

  1. Parent:

    ALA4861329

    ---

Associated Targets(Human)

MRGPRX4 Tchem Mas-related G-protein coupled receptor member X4 (415 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: 400.78Molecular Weight (Monoisotopic): 400.0802AlogP: 3.41#Rotatable Bonds: 6
Polar Surface Area: 67.43Molecular Species: NEUTRALHBA: 3HBD: 2
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 2.99CX LogD: 2.99
Aromatic Rings: 2Heavy Atoms: 27QED Weighted: 0.78Np Likeness Score: -1.65

References

1.  (2020)  Modulators of mas-related g-protein receptor x4 and related products and methods, 

Source