N-isopropyl-2-(4-propylphenoxy)-N-(4-(pyridin-3-yl)benzyl)acetamide

ID: ALA4776351

PubChem CID: 162643443

Max Phase: Preclinical

Molecular Formula: C26H30N2O2

Molecular Weight: 402.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCc1ccc(OCC(=O)N(Cc2ccc(-c3cccnc3)cc2)C(C)C)cc1

Standard InChI:  InChI=1S/C26H30N2O2/c1-4-6-21-10-14-25(15-11-21)30-19-26(29)28(20(2)3)18-22-8-12-23(13-9-22)24-7-5-16-27-17-24/h5,7-17,20H,4,6,18-19H2,1-3H3

Standard InChI Key:  NKUZKQCFBRZXTK-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   25.5377   -9.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.9559  -11.9742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6626  -12.3830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4776351

   ---

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: 402.54

Molecular Weight (Monoisotopic): 402.2307

AlogP: 5.52

#Rotatable Bonds: 9

Polar Surface Area: 42.43

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.73

CX LogP: 5.26

CX LogD: 5.26

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.47

Np Likeness Score: -1.35

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