N-Methyl-4-((3-methyl-2-(5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl)benzo[b]thiophen-6-yl)oxy)picolinamide

Names and Identifiers

Canonical SMILES: CNC(=O)c1cc(Oc2ccc3c(C)c(-c4noc(C(F)(F)F)n4)sc3c2)ccn1

Standard InChI: InChI=1S/C19H13F3N4O3S/c1-9-12-4-3-10(28-11-5-6-24-13(7-11)17(27)23-2)8-14(12)30-15(9)16-25-18(29-26-16)19(20,21)22/h3-8H,1-2H3,(H,23,27)

Standard InChI Key: KYQPPTJIPCQWQJ-UHFFFAOYSA-N

Molfile:

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M  END

Alternative Forms

Parent:

ALA4216243
---

Associated Targets(Human)

H1-HeLa (123 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

rhinovirus B14 (1052 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rhinovirus A21 (119 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Biocomponents

Calculated Properties

Molecular Weight: 434.40	Molecular Weight (Monoisotopic): 434.0660	AlogP: 4.83	#Rotatable Bonds: 4
Polar Surface Area: 90.14	Molecular Species: NEUTRAL	HBA: 7	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 7	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 14.00	CX Basic pKa: 3.02	CX LogP: 4.31	CX LogD: 4.31
Aromatic Rings: 4	Heavy Atoms: 30	QED Weighted: 0.50	Np Likeness Score: -1.37

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