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Compounds
ALA3632697

1-(2-hydroxy-3-(4-(trifluoromethyl)phenoxy)propyl)-N-phenylpiperidine-4-carboxamide

ID: ALA3632697

Chembl Id: CHEMBL3632697

PubChem CID: 122194676

Max Phase: Preclinical

Molecular Formula: C22H25F3N2O3

Molecular Weight: 422.45

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=C(Nc1ccccc1)C1CCN(CC(O)COc2ccc(C(F)(F)F)cc2)CC1

Standard InChI: InChI=1S/C22H25F3N2O3/c23-22(24,25)17-6-8-20(9-7-17)30-15-19(28)14-27-12-10-16(11-13-27)21(29)26-18-4-2-1-3-5-18/h1-9,16,19,28H,10-15H2,(H,26,29)

Standard InChI Key: MQDHWFBAOKEPSN-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA3632697
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Associated Targets(Human)

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

Discover Target: SCN9A

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)

Discover Target: SCN1A

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)

Discover Target: SCN5A

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

Associated Targets(non-human)

Scn9a Sodium channel protein type 9 subunit alpha (111 Activities)

Discover Target: Scn9a

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: 422.45	Molecular Weight (Monoisotopic): 422.1817	AlogP: 3.80	#Rotatable Bonds: 7
Polar Surface Area: 61.80	Molecular Species: NEUTRAL	HBA: 4	HBD: 2
#RO5 Violations: 0	HBA (Lipinski): 5	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 0
CX Acidic pKa: 13.76	CX Basic pKa: 8.49	CX LogP: 3.59	CX LogD: 2.47
Aromatic Rings: 2	Heavy Atoms: 30	QED Weighted: 0.71	Np Likeness Score: -1.64

References

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

Source(1):

Scientific Literature