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2-(1-(2-hydroxy-3-phenoxypropyl)piperidin-4-yl)isoindolin-1-one

ID: ALA3634333

Chembl Id: CHEMBL3634333

PubChem CID: 122196021

Max Phase: Preclinical

Molecular Formula: C22H26N2O3

Molecular Weight: 366.46

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=C1c2ccccc2CN1C1CCN(CC(O)COc2ccccc2)CC1

Standard InChI: InChI=1S/C22H26N2O3/c25-19(16-27-20-7-2-1-3-8-20)15-23-12-10-18(11-13-23)24-14-17-6-4-5-9-21(17)22(24)26/h1-9,18-19,25H,10-16H2

Standard InChI Key: WNTURYBMEBLEJN-UHFFFAOYSA-N

SCN9A Tclin Sodium channel protein type IX alpha subunit (8393 Activities)

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

SCN1A Tclin Sodium channel protein type I alpha subunit (483 Activities)

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

SCN5A Tclin Sodium channel protein type V alpha subunit (3462 Activities)

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

Scn9a Sodium channel protein type 9 subunit alpha (111 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: 366.46	Molecular Weight (Monoisotopic): 366.1943	AlogP: 2.55	#Rotatable Bonds: 6
Polar Surface Area: 53.01	Molecular Species: NEUTRAL	HBA: 4	HBD: 1
#RO5 Violations: 0	HBA (Lipinski): 5	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 0
CX Acidic pKa: 13.82	CX Basic pKa: 8.14	CX LogP: 2.06	CX LogD: 1.25
Aromatic Rings: 2	Heavy Atoms: 27	QED Weighted: 0.85	Np Likeness Score: -0.84

1. Suzuki S, Kuroda T, Kimoto H, Domon Y, Kubota K, Kitano Y, Yokoyama T, Shimizugawa A, Sugita R, Koishi R, Asano D, Tamaki K, Shinozuka T, Kobayashi H.. (2015) Discovery of (phenoxy-2-hydroxypropyl)piperidines as a novel class of voltage-gated sodium channel 1.7 inhibitors., 25 (22): [PMID:26358159] [10.1016/j.bmcl.2015.09.005]

Source(1):