2,6-Difluoro-N-(2'-methyl-5'-5-oxo-4,5-dihydro-1,3,4-oxadlazol-2-yl)-[1,1'-biphenyl]-4-yl)benzamide

ID: ALA4872805

Chembl Id: CHEMBL4872805

PubChem CID: 164621612

Max Phase: Preclinical

Molecular Formula: C22H15F2N3O3

Molecular Weight: 407.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2n[nH]c(=O)o2)cc1-c1ccc(NC(=O)c2c(F)cccc2F)cc1

Standard InChI:  InChI=1S/C22H15F2N3O3/c1-12-5-6-14(21-26-27-22(29)30-21)11-16(12)13-7-9-15(10-8-13)25-20(28)19-17(23)3-2-4-18(19)24/h2-11H,1H3,(H,25,28)(H,27,29)

Standard InChI Key:  ILBQSVJVKJBSFF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4872805

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 407.38

Molecular Weight (Monoisotopic): 407.1081

AlogP: 4.54

#Rotatable Bonds: 4

Polar Surface Area: 87.99

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.25

CX Basic pKa: ┄

CX LogP: 5.20

CX LogD: 4.88

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.52

Np Likeness Score: -1.19

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

Source(1):

• Scientific Literature