N-(n-pentyl)-quinidinium

Names and Identifiers

Canonical SMILES: C=CC1C[N+]2(CCCCC)CCC1CC2C(O)c1ccnc2ccc(OC)cc12

Standard InChI: InChI=1S/C25H35N2O2/c1-4-6-7-13-27-14-11-19(18(5-2)17-27)15-24(27)25(28)21-10-12-26-23-9-8-20(29-3)16-22(21)23/h5,8-10,12,16,18-19,24-25,28H,2,4,6-7,11,13-15,17H2,1,3H3/q+1

Standard InChI Key: JCIKIZNYLMKPSL-UHFFFAOYSA-N

Molfile:

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M  CHG  1  14   1
M  END

Alternative Forms

Parent:

ALA2074752
(5-Ethenyl-1-pentyl-1-azoniabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol

Associated Targets(non-human)

Mdr1a Multidrug resistance protein 1a (106 Activities)

Discover Target: Mdr1a

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: 395.57	Molecular Weight (Monoisotopic): 395.2693	AlogP: 4.88	#Rotatable Bonds: 8
Polar Surface Area: 42.35	Molecular Species: NEUTRAL	HBA: 3	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 4	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 12.63	CX Basic pKa: 4.49	CX LogP: 0.12	CX LogD: 0.12
Aromatic Rings: 2	Heavy Atoms: 29	QED Weighted: 0.39	Np Likeness Score: 1.04

References

1. Müller M, Mayer R, Hero U, Keppler D.. (1994) ATP-dependent transport of amphiphilic cations across the hepatocyte canalicular membrane mediated by mdr1 P-glycoprotein., 343 (1): [PMID:7909523] [10.1016/0014-5793(94)80312-9]

Source

Source(1):

TP-search Transporter Database