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5-[4-(4,5-Dihydro-oxazol-2-yl)-phenoxy]-1-(5-methyl-thiophen-2-yl)-pentan-1-one

ID: ALA166427

Chembl Id: CHEMBL166427

PubChem CID: 513094

Max Phase: Preclinical

Molecular Formula: C19H21NO3S

Molecular Weight: 343.45

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Cc1ccc(C(=O)CCCCOc2ccc(C3=NCCO3)cc2)s1

Standard InChI: InChI=1S/C19H21NO3S/c1-14-5-10-18(24-14)17(21)4-2-3-12-22-16-8-6-15(7-9-16)19-20-11-13-23-19/h5-10H,2-4,11-13H2,1H3

Standard InChI Key: IVFUUGAUZLABJK-UHFFFAOYSA-N

Parent:

ALA166427
5-[4-(4,5-Dihydrooxazol-2-yl)phenoxy]-1-(5-methyl-2-thienyl)pentan-1-one

HeLa (62764 Activities)

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

Human rhinovirus sp. (1587 Activities)

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

Poliovirus 1 (1274 Activities)

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

Poliovirus 2 (222 Activities)

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

Poliovirus 3 (200 Activities)

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

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

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

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

Molecular Weight: 343.45	Molecular Weight (Monoisotopic): 343.1242	AlogP: 4.27	#Rotatable Bonds: 8
Polar Surface Area: 47.89	Molecular Species: NEUTRAL	HBA: 5	HBD: 0
#RO5 Violations: 0	HBA (Lipinski): 4	HBD (Lipinski): 0	#RO5 Violations (Lipinski): 0
CX Acidic pKa:	CX Basic pKa: 3.99	CX LogP: 4.41	CX LogD: 4.41
Aromatic Rings: 2	Heavy Atoms: 24	QED Weighted: 0.53	Np Likeness Score: -0.90

1. Massa S, Corelli F, Artico M, Mai A, Ragno R, De Montis A, Loi AG, Corrias S, Marongiu ME, La Colla P.. (1995) [[[(Thienylcarbonyl)alkyl]oxy]phenyl]- and [[[(pyrrylcarbonyl)alkyl]oxy]phenyl]oxazoline derivatives with potent and selective antihuman rhinovirus activity., 38 (5): [PMID:7877145] [10.1021/jm00005a007]
2. Madia VN, Messore A, Pescatori L, Saccoliti F, Tudino V, De Leo A, Scipione L, Fiore L, Rhoden E, Manetti F, Oberste MS, Di Santo R, Costi R.. (2019) In Vitro Antiviral Activity of New Oxazoline Derivatives as Potent Poliovirus Inhibitors., 62 (2): [PMID:30512950] [10.1021/acs.jmedchem.8b01482]

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