N-(5-(2-Chloro-5-(5,5-dimethyl-4-oxo-4,5-dihydroisoxazol-3-yl)-phenyl)pyrazin-2-yl)-2,6-difluorobenzamide

ID: ALA4862589

PubChem CID: 57330626

Max Phase: Preclinical

Molecular Formula: C22H15ClF2N4O3

Molecular Weight: 456.84

Molecule Type: Unknown

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  CC1(C)ON=C(c2ccc(Cl)c(-c3cnc(NC(=O)c4c(F)cccc4F)cn3)c2)C1=O

Standard InChI:  InChI=1S/C22H15ClF2N4O3/c1-22(2)20(30)19(29-32-22)11-6-7-13(23)12(8-11)16-9-27-17(10-26-16)28-21(31)18-14(24)4-3-5-15(18)25/h3-10H,1-2H3,(H,27,28,31)

Standard InChI Key:  LOGUYNQSINSZOC-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   12.4510   -8.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4510   -9.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1601  -10.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7461   -7.6756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9138   -7.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9138   -8.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4957   -6.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7907   -6.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7907   -7.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4957   -7.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1992   -8.6568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9976   -8.4860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0816   -7.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3343   -7.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7906   -7.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1636   -6.5428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2427   -7.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1273   -8.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9138   -6.0412    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 22 26  1  0
 19 32  1  0
 16 18  1  0
  9 12  1  0
M  END

Associated Targets(Human)

IL2 Tchem Interleukin-2 (144 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: 456.84Molecular Weight (Monoisotopic): 456.0801AlogP: 4.41#Rotatable Bonds: 4
Polar Surface Area: 93.54Molecular Species: NEUTRALHBA: 6HBD: 1
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 12.04CX Basic pKa: CX LogP: 5.08CX LogD: 5.08
Aromatic Rings: 3Heavy Atoms: 32QED Weighted: 0.63Np Likeness Score: -1.02

References

1. Khedkar NR, Irlapatti NR, Dadke D, Kanoje V, Shaikh Z, Karche V, Shinde V, Deshmukh G, Patil A, Jachak S, Phukan S, Kizhakinagath PA, Gholve M, Bhankhede T, Daler J, Nemade HN, Budhe S, Pareek H, Yeshodharan R, Gupta R, Kalia A, Pandey D, Wagh A, Kumar S, Patil V, Modi D, Sharma N, Ahirrao P, Mehta M, Kumar H, Nigade P, Tamane K, Mallurwar S, Kuldharan S, Pawar S, Vishwase G, Bokan S, Singh M, Naik K, Ingawale S, Shankar R, Kamalakannan P, Venugopal S, George SK, Padiya KJ, Nemmani KVS, Gundu J, Bhonde M, Narasimham L, Sindkhedkar M, Shah C, Sinha N, Sharma S, Bakhle D, Kamboj RK, Palle VP..  (2021)  Discovery of a Novel Potent and Selective Calcium Release-Activated Calcium Channel Inhibitor: 2,6-Difluoro-N-(2'-methyl-3'-(4-methyl-5-oxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)-[1,1'-biphenyl]-4-yl)benzamide. Structure-Activity Relationship and Preclinical Characterization.,  64  (23.0): [PMID:34843241] [10.1021/acs.jmedchem.1c01403]

Source