ENCEQUIDAR

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National Institutes of Health Divider Arrow

NCATS

Details

Stereochemistry	ACHIRAL
Molecular Formula	C38H36N6O7
Molecular Weight	688.7284
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of ENCEQUIDAR

Structure Search

SMILES

COC1=CC2=C(CN(CCC3=CC=C(C=C3)N4N=NC(=N4)C5=CC(OC)=C(OC)C=C5NC(=O)C6=CC(=O)C7=C(O6)C=CC=C7)CC2)C=C1OC

InChI

InChIKey=AHJUHHDDCJQACA-UHFFFAOYSA-N

InChI=1S/C38H36N6O7/c1-47-32-17-24-14-16-43(22-25(24)18-33(32)48-2)15-13-23-9-11-26(12-10-23)44-41-37(40-42-44)28-19-34(49-3)35(50-4)20-29(28)39-38(46)36-21-30(45)27-7-5-6-8-31(27)51-36/h5-12,17-21H,13-16,22H2,1-4H3,(H,39,46)

HIDE SMILES / InChI

Molecular Formula	C38H36N6O7
Molecular Weight	688.7284
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 10:53:13 UTC 2023` Edited by `admin` on `Sat Dec 16 10:53:13 UTC 2023`
Record UNII	K4I4I996O4
Record Status	`Validated (UNII)`
Record Version

Download

Name

Type

Language

ENCEQUIDAR

Official Name

English

ENCEQUIDAR [USAN]

Common Name

English

Encequidar [WHO-DD]

Common Name

English

encequidar [INN]

Common Name

English

N-[2-[2-[4-[2-(3,4-Dihydro-6,7-dimethoxy-2(1H)-isoquinolinyl)ethyl]phenyl]-2H-tetrazol-5-yl]-4,5-dimethoxyphenyl]-4-oxo-4H-1-benzopyran-2-carboxamide

Systematic Name

English

HM-30181

Code

English

P-GLYCOPROTEIN INHIBITOR HM30181AK

Common Name

English

4-OXO-4H-CHROMENE-2-CARBOXYLIC ACID (2-(2-4-(2-(6,7-DIMETHOXY-3,4-DIHYDRO-1H-ISOQUINOLIN-2-YL)-ETHYL)-PHENYL-2H-TETRAZOL-5-YL)-4,5-DIMETHOXY-PHENYL)-AMIDE

Systematic Name

English

HM30181AK

Code

English

PGP INHIBITOR HM30181AK

Common Name

English

4H-1-BENZOPYRAN-2-CARBOXAMIDE, N-(2-(2-(4-(2-(3,4-DIHYDRO-6,7-DIMETHOXY-2(1H)-ISOQUINOLINYL)ETHYL)PHENYL)-2H-TETRAZOL-5-YL)-4,5-DIMETHOXYPHENYL)-4-OXO-

Systematic Name

English

Classification Tree Code System Code

FDA ORPHAN DRUG

594217

Created by admin on Sat Dec 16 10:53:14 UTC 2023 , Edited by admin on Sat Dec 16 10:53:14 UTC 2023

NCI_THESAURUS

C2140

Created by admin on Sat Dec 16 10:53:14 UTC 2023 , Edited by admin on Sat Dec 16 10:53:14 UTC 2023

Code System Code Type Description

PUBCHEM

11399764

Created by admin on Sat Dec 16 10:53:14 UTC 2023 , Edited by admin on Sat Dec 16 10:53:14 UTC 2023

PRIMARY

EPA CompTox

DTXSID501100387

Created by admin on Sat Dec 16 10:53:14 UTC 2023 , Edited by admin on Sat Dec 16 10:53:14 UTC 2023

PRIMARY

EVMPD

SUB197131

Created by admin on Sat Dec 16 10:53:14 UTC 2023 , Edited by admin on Sat Dec 16 10:53:14 UTC 2023

PRIMARY

FDA UNII

K4I4I996O4

Created by admin on Sat Dec 16 10:53:14 UTC 2023 , Edited by admin on Sat Dec 16 10:53:14 UTC 2023

PRIMARY

DRUG BANK

DB14070

Created by admin on Sat Dec 16 10:53:14 UTC 2023 , Edited by admin on Sat Dec 16 10:53:14 UTC 2023

PRIMARY

CAS

849675-66-7

Created by admin on Sat Dec 16 10:53:14 UTC 2023 , Edited by admin on Sat Dec 16 10:53:14 UTC 2023

PRIMARY

NCI_THESAURUS

C111994

Created by admin on Sat Dec 16 10:53:14 UTC 2023 , Edited by admin on Sat Dec 16 10:53:14 UTC 2023

PRIMARY

INN

10861

Created by admin on Sat Dec 16 10:53:14 UTC 2023 , Edited by admin on Sat Dec 16 10:53:14 UTC 2023

PRIMARY

USAN

HI-91

Created by admin on Sat Dec 16 10:53:14 UTC 2023 , Edited by admin on Sat Dec 16 10:53:14 UTC 2023

PRIMARY

SMS_ID

100000182801

Created by admin on Sat Dec 16 10:53:14 UTC 2023 , Edited by admin on Sat Dec 16 10:53:14 UTC 2023

PRIMARY

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CYTOCHROME P450 3A4

METABOLIC ENZYME -> SUBSTRATE

Interaction Type:

MAJOR


					Y49M64GZ4Q

MRP-1

TRANSPORTER -> NON-INHIBITOR

Amount:


					PUO0521HZV

CYTOCHROME P450 3A4

METABOLIC ENZYME -> NON-INHIBITOR


					22ES734693

MULTIDRUG RESISTANCE PROTEIN 1

TARGET -> INHIBITOR

Comments:

The P-gp inhibitory effect of oral HM30181 is exerted only locally in the luminal endothelium of the gastrointestinal tract when the dose is ≤15 mg.

Qualification:

IC50

Amount:


					I089S56002

ENCEQUIDAR MESYLATE ANHYDROUS

SALT/SOLVATE -> PARENT


					XRZ6538A8R

ENCEQUIDAR MESYLATE

SALT/SOLVATE -> PARENT


					4AF605U6JN

MRP-2

TRANSPORTER -> NON-INHIBITOR


					1YV0492L5Z

MRP-3

TRANSPORTER -> NON-INHIBITOR


					2B3W09JOZR

ENCEQUIDAR HYDROCHLORIDE

SALT/SOLVATE -> PARENT

Related Record Type Details


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ENCEQUIDAR, DES(CHROMOCARB)-

METABOLITE -> PARENT

Related Record Type Details


					K4I4I996O4

ACTIVE MOIETY

Name	Property Type	Amount	Referenced Substance	Defining	Parameters	References
AUC 0-LAST	PHARMACOKINETIC				DOSE PHARMACOKINETIC ROUTE OF ADMINISTRATION PHARMACOKINETIC

Cmax	PHARMACOKINETIC				DOSE PHARMACOKINETIC ROUTE OF ADMINISTRATION PHARMACOKINETIC
Tmax	PHARMACOKINETIC				DOSE PHARMACOKINETIC ROUTE OF ADMINSITRATION PHARMACOKINETIC

Cmax	PHARMACOKINETIC				DOSE PHARMACOKINETIC ROUTE OF ADMINISTRATION PHARMACOKINETIC