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

ID: ALA4207075

Chembl Id: CHEMBL4207075

PubChem CID: 142556473

Max Phase: Preclinical

Molecular Formula: C18H18N4O3

Molecular Weight: 338.37

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C18H18N4O3/c1-11(2)18-21-16(22-25-18)12-5-4-6-13(9-12)24-14-7-8-20-15(10-14)17(23)19-3/h4-11H,1-3H3,(H,19,23)

Standard InChI Key:  HYNNXFWNAZOALE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4207075

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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: 338.37

Molecular Weight (Monoisotopic): 338.1379

AlogP: 3.41

#Rotatable Bonds: 5

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: 3.16

CX LogD: 3.16

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.77

Np Likeness Score: -1.56

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