N-isopropyl-N-((3-(naphthalen-2-yl)-1,2,4-oxadiazol-5-yl)methyl)benzofuran-2-carboxamide

ID: ALA4776187

PubChem CID: 162643573

Max Phase: Preclinical

Molecular Formula: C25H21N3O3

Molecular Weight: 411.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)N(Cc1nc(-c2ccc3ccccc3c2)no1)C(=O)c1cc2ccccc2o1

Standard InChI:  InChI=1S/C25H21N3O3/c1-16(2)28(25(29)22-14-19-9-5-6-10-21(19)30-22)15-23-26-24(27-31-23)20-12-11-17-7-3-4-8-18(17)13-20/h3-14,16H,15H2,1-2H3

Standard InChI Key:  MSRGALXESAOGFA-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4776187

   ---

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: 411.46

Molecular Weight (Monoisotopic): 411.1583

AlogP: 5.69

#Rotatable Bonds: 5

Polar Surface Area: 72.37

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.20

CX LogD: 5.20

Aromatic Rings: 5

Heavy Atoms: 31

QED Weighted: 0.37

Np Likeness Score: -1.60

References

1. Yang Y,Wang K,Wu B,Yang Y,Lai F,Chen X,Xiao Z.  (2020)  Design, synthesis and biological evaluation of triaryl compounds as novel 20S proteasome inhibitors.,  30  (21.0): [PMID:32853683] [10.1016/j.bmcl.2020.127508]

Source

Source(1):

• Scientific Literature