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N-(5'-(4-Ethyl-5-oxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)-2'-methyl-[1,1'-biphenyl]-4-yl)-2,6-difluorobenzamide

ID: ALA4872086

PubChem CID: 67517275

Max Phase: Preclinical

Molecular Formula: C24H19F2N3O3

Molecular Weight: 435.43

Molecule Type: Unknown

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  CCn1nc(-c2ccc(C)c(-c3ccc(NC(=O)c4c(F)cccc4F)cc3)c2)oc1=O

Standard InChI:  InChI=1S/C24H19F2N3O3/c1-3-29-24(31)32-23(28-29)16-8-7-14(2)18(13-16)15-9-11-17(12-10-15)27-22(30)21-19(25)5-4-6-20(21)26/h4-13H,3H2,1-2H3,(H,27,30)

Standard InChI Key:  OWPMRXOYWPQBNY-UHFFFAOYSA-N

Molfile:  

 
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    9.4178   -8.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0609   -9.7862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2585   -9.9455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8633   -9.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

  1. Parent:

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

Calculated Properties

Molecular Weight: 435.43Molecular Weight (Monoisotopic): 435.1394AlogP: 5.03#Rotatable Bonds: 5
Polar Surface Area: 77.13Molecular Species: NEUTRALHBA: 5HBD: 1
#RO5 Violations: 1HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: 13.58CX Basic pKa: CX LogP: 5.78CX LogD: 5.78
Aromatic Rings: 4Heavy Atoms: 32QED Weighted: 0.48Np Likeness Score: -1.65

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