3-[4-[N-pyridin-3-yl-4-(trifluoromethyl)anilino]piperidin-1-yl]pentan-2-ol

Names and Identifiers

Canonical SMILES: CCC(C(C)O)N1CCC(N(c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1

Standard InChI: InChI=1S/C22H28F3N3O/c1-3-21(16(2)29)27-13-10-19(11-14-27)28(20-5-4-12-26-15-20)18-8-6-17(7-9-18)22(23,24)25/h4-9,12,15-16,19,21,29H,3,10-11,13-14H2,1-2H3

Standard InChI Key: CIJXDSNTGMSJOR-UHFFFAOYSA-N

Molfile:

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M  END

Alternative Forms

Parent:

ALA3137477
3-[4-[N-pyridin-3-yl-4-(trifluoromethyl)anilino]piperidin-1-yl]pentan-2-ol

Associated Targets(Human)

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

Associated Targets(non-human)

Trypanosoma cruzi (99888 Activities)

Explore this target

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

L6 (7924 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

Calculated Properties

Molecular Weight: 407.48	Molecular Weight (Monoisotopic): 407.2184	AlogP: 4.86	#Rotatable Bonds: 6
Polar Surface Area: 39.60	Molecular Species: BASE	HBA: 4	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 4	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 9.05	CX LogP: 3.99	CX LogD: 2.33
Aromatic Rings: 2	Heavy Atoms: 29	QED Weighted: 0.74	Np Likeness Score: -1.05

References

1. Martine Keenan, Paul W. Alexander, Jason H Chaplin, Michael J Abbott, Hugo Diao, Zhisen Wang, Wayne M Best, Catherine J Perez, Scott MJ Cornwall, Sarah K Keatley, RC Andrew Thompson, Susan A Charman, Karen L White, Eileen Ryan, Gong Chen, Jean-Robert Ioset, Thomas W von Geldern, Eric Chatelain. DNDi T. cruzi fenarimol series dataset from which preclinical candidate EPL-BS0967 was identified (see also related datasets: CHEMBL3137386 and CHEMBL2448688), [10.6019/CHEMBL3137440]

Source

Source(1):

Drugs for Neglected Diseases Initiative (DNDi)