2-(4-(3-Pyrrolidin-1-yl)propoxyphenyl)benzo[d]oxazole

Names and Identifiers

Canonical SMILES: c1ccc2oc(-c3ccc(OCCCN4CCCC4)cc3)nc2c1

Standard InChI: InChI=1S/C20H22N2O2/c1-2-7-19-18(6-1)21-20(24-19)16-8-10-17(11-9-16)23-15-5-14-22-12-3-4-13-22/h1-2,6-11H,3-5,12-15H2

Standard InChI Key: IHBQQNCLKRHNAA-UHFFFAOYSA-N

Molfile:

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M  END

Alternative Forms

Parent:

ALA4074072
---

Associated Targets(Human)

TLR9 Tclin Toll-like receptor 9 (943 Activities)

Discover Target: TLR9

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

Calculated Properties

Molecular Weight: 322.41	Molecular Weight (Monoisotopic): 322.1681	AlogP: 4.36	#Rotatable Bonds: 6
Polar Surface Area: 38.50	Molecular Species: BASE	HBA: 4	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 4	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 9.34	CX LogP: 3.67	CX LogD: 1.74
Aromatic Rings: 3	Heavy Atoms: 24	QED Weighted: 0.63	Np Likeness Score: -1.52

References

1. Roy S, Mukherjee A, Paul B, Rahaman O, Roy S, Maithri G, Ramya B, Pal S, Ganguly D, Talukdar A.. (2017) Design and development of benzoxazole derivatives with toll-like receptor 9 antagonism., 134 [PMID:28437629] [10.1016/j.ejmech.2017.03.086]

Source

Source(1):

Scientific Literature