NALDEMEDINE-CARBOXYLIC ACID

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C25H30N2O7
Molecular Weight	470.5149
Optical Activity	UNSPECIFIED
Defined Stereocenters	4 / 4
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of NALDEMEDINE-CARBOXYLIC ACID

Structure Search

SMILES

[H][C@@]12OC3=C4C(C[C@@H]5N(CC6CC6)CC[C@@]14[C@@]5(O)CC(C(=O)NC(C)(C)C(O)=O)=C2O)=CC=C3O

InChI

InChIKey=ZYEKVIJVQGLNKU-UIBXUCIYSA-N

InChI=1S/C25H30N2O7/c1-23(2,22(31)32)26-21(30)14-10-25(33)16-9-13-5-6-15(28)19-17(13)24(25,20(34-19)18(14)29)7-8-27(16)11-12-3-4-12/h5-6,12,16,20,28-29,33H,3-4,7-11H2,1-2H3,(H,26,30)(H,31,32)/t16-,20-,24-,25+/m0/s1

HIDE SMILES / InChI

Molecular Formula	C25H30N2O7
Molecular Weight	470.5149
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	4 / 4
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 13:55:52 UTC 2023` Edited by `admin` on `Sat Dec 16 13:55:52 UTC 2023`
Record UNII	MQS88P23Q4
Record Status	`Validated (UNII)`
Record Version

Download

Name

Type

Language

NALDEMEDINE-CARBOXYLIC ACID

Common Name

English

2-((4R,4AS,7AR,12BS)-3-(CYCLOPROPYLMETHYL)-4A,7,9-TRIHYDROXY-2,3,4,4A,5,7A-HEXAHYDRO-1H-4,12-METHANOBENZOFURO(3,2-E)ISOQUINOLINE-6-CARBOXAMIDO)-2-METHYLPROPANOIC ACID

Systematic Name

English

ALANINE, N-(((5.ALPHA.)-17-(CYCLOPROPYLMETHYL)-6,7-DIDEHYDRO-4,5-EPOXY-3,6,14-TRIHYDROXYMORPHINAN-7-YL)CARBONYL)-2-METHYL-

Systematic Name

English

Code System Code Type Description

CAS

916070-62-7

Created by admin on Sat Dec 16 13:55:53 UTC 2023 , Edited by admin on Sat Dec 16 13:55:53 UTC 2023

PRIMARY

PUBCHEM

57822053

Created by admin on Sat Dec 16 13:55:53 UTC 2023 , Edited by admin on Sat Dec 16 13:55:53 UTC 2023

PRIMARY

FDA UNII

MQS88P23Q4

Created by admin on Sat Dec 16 13:55:53 UTC 2023 , Edited by admin on Sat Dec 16 13:55:53 UTC 2023

PRIMARY

Related Record Type Details


					2BJ58BX78W

KAPPA-TYPE OPIOID RECEPTOR

TARGET -> INHIBITOR

Interaction Type:

ANTAGONIST

Qualification:

Kb

Amount:


					1PE72K8X46

MU-TYPE OPIOID RECEPTOR

TARGET -> INHIBITOR

Interaction Type:

ANTAGONIST

Qualification:

Kb

Amount:


					EV0PWK6TT6

DELTA-TYPE OPIOID RECEPTOR

TARGET -> INHIBITOR

Interaction Type:

BINDING

Qualification:

Ki

Amount:


					1PE72K8X46

MU-TYPE OPIOID RECEPTOR

TARGET -> INHIBITOR

Interaction Type:

BINDING

Qualification:

Ki

Amount:


					EV0PWK6TT6

DELTA-TYPE OPIOID RECEPTOR

TARGET -> INHIBITOR

Interaction Type:

ANTAGONIST

Qualification:

Kb

Amount:


					2BJ58BX78W

KAPPA-TYPE OPIOID RECEPTOR

TARGET -> INHIBITOR

Interaction Type:

BINDING

Qualification:

Ki

Amount:

Related Record Type Details


					03KSI6WLXH

NALDEMEDINE

PARENT -> METABOLITE LESS ACTIVE