4-(3-(5-Isobutyl-1,2,4-oxadiazol-3-yl)phenoxy)-N-methylpicolinamide

ID: ALA4202572

Chembl Id: CHEMBL4202572

PubChem CID: 138549859

Max Phase: Preclinical

Molecular Formula: C19H20N4O3

Molecular Weight: 352.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNC(=O)c1cc(Oc2cccc(-c3noc(CC(C)C)n3)c2)ccn1

Standard InChI:  InChI=1S/C19H20N4O3/c1-12(2)9-17-22-18(23-26-17)13-5-4-6-14(10-13)25-15-7-8-21-16(11-15)19(24)20-3/h4-8,10-12H,9H2,1-3H3,(H,20,24)

Standard InChI Key:  QKIWVCWLOYSWDN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4202572

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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: 3.48

#Rotatable Bonds: 6

Polar Surface Area: 90.14

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 14.00

CX Basic pKa: 3.03

CX LogP: 3.36

CX LogD: 3.36

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.73

Np Likeness Score: -1.52

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