4-(4-(5-Isopropyl-1,2,4-oxadiazol-3-yl)phenoxy)-N,N-dimethylpicolinamide

ID: ALA4211300

PubChem CID: 138549843

Max Phase: Preclinical

Molecular Formula: C19H20N4O3

Molecular Weight: 352.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)c1nc(-c2ccc(Oc3ccnc(C(=O)N(C)C)c3)cc2)no1

Standard InChI:  InChI=1S/C19H20N4O3/c1-12(2)18-21-17(22-26-18)13-5-7-14(8-6-13)25-15-9-10-20-16(11-15)19(24)23(3)4/h5-12H,1-4H3

Standard InChI Key:  UZWQBOJXIQZVGG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    4.9787   -9.6197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9718  -10.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6770  -10.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3895  -10.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3924   -9.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6867   -9.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2609  -10.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5564  -10.4282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2545  -11.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8456  -10.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0950  -10.8612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8049  -10.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5070  -10.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5109   -9.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8044   -9.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2214   -9.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2148  -10.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9007   -9.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6670   -9.4733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1725   -8.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7181   -8.1520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9318   -8.3743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9891   -8.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3700   -9.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4248   -8.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5628   -9.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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  8 10  1  0
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 20 23  1  0
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  8 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4211300

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 352.39

Molecular Weight (Monoisotopic): 352.1535

AlogP: 3.75

#Rotatable Bonds: 5

Polar Surface Area: 81.35

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.98

CX LogP: 3.40

CX LogD: 3.40

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.70

Np Likeness Score: -1.60

References

1. Kim J, Shin JS, Ahn S, Han SB, Jung YS..  (2018)  3-Aryl-1,2,4-oxadiazole Derivatives Active Against Human Rhinovirus.,  9  (7): [PMID:30034598] [10.1021/acsmedchemlett.8b00134]

Source

Source(1):

• Scientific Literature