CI-988 MEGLUMINE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C35H42N4O6.C7H17NO5
Molecular Weight	809.9448
Optical Activity	UNSPECIFIED
Defined Stereocenters	6 / 6
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.C[C@](CC1=CNC2=C1C=CC=C2)(NC(=O)OC3C4CC5CC(C4)CC3C5)C(=O)NC[C@H](NC(=O)CCC(O)=O)C6=CC=CC=C6

InChI

InChIKey=DEZUAGYSLSZLFO-DRGCLBCYSA-N

InChI=1S/C35H42N4O6.C7H17NO5/c1-35(18-26-19-36-28-10-6-5-9-27(26)28,39-34(44)45-32-24-14-21-13-22(16-24)17-25(32)15-21)33(43)37-20-29(23-7-3-2-4-8-23)38-30(40)11-12-31(41)42;1-8-2-4(10)6(12)7(13)5(11)3-9/h2-10,19,21-22,24-25,29,32,36H,11-18,20H2,1H3,(H,37,43)(H,38,40)(H,39,44)(H,41,42);4-13H,2-3H2,1H3/t21?,22?,24?,25?,29-,32?,35+;4-,5+,6+,7+/m00/s1

HIDE SMILES / InChI

Molecular Formula	C7H17NO5
Molecular Weight	195.2136
Charge	0
Count

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

Molecular Formula	C35H42N4O6
Molecular Weight	614.7312
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	2 / 2
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Targets

Primary Target	Pharmacology	Condition	Potency
Gastrin/cholecystokinin type B receptor 3 Target ID: P56481 Gene ID: 12426.0 Gene Symbol: Cckbr Target Organism: Mus musculus (Mouse) Sources: https://www.ncbi.nlm.nih.gov/pubmed/1975695	Antagonist 2778		1.7 nM [IC50]

PubMed

Title	Date	PubMed
Development of a class of selective cholecystokinin type B receptor antagonists having potent anxiolytic activity.	1990 Sep	1975695
The CCK-B antagonist CI988 enhances the reflex-depressive effect of morphine in axotomized rats.	1994 Feb 24	8199346
Pharmacological characterization of a Chinese hamster ovary cell line transfected with the human CCK-B receptor gene.	1996 Aug	8914862

Patents

Substance Class	Chemical Created by `admin` on `Fri Dec 15 15:41:47 GMT 2023` Edited by `admin` on `Fri Dec 15 15:41:47 GMT 2023`
Record UNII	12A1R692BX
Record Status	`Validated (UNII)`
Record Version

Download

Name

Type

Language

CI-988 MEGLUMINE

Code

English

4-((2-((3-(1H-INDOL-3-YL)-2-METHYL-1-OXO-2-(((TRICYCLO(3.3.1.1(3,7))DEC-2-YLOXY)CARBONYL)AMINO)PROPYL)AMINO)-1-PHENYLETHYL)AMINO)-4-OXOBUTANOIC ACID(R-(R*,R*)) 1-AMINO-1-DEOXY-N-METHYL-D-GLUCINOL (1:1)

Systematic Name

English

D-GLUCITOL, 1-DEOXY-1-(METHYLAMINO)-, 4-(((1R)_2-(((2R)-3-(1H-INDOL-3-YL)-2-METHYL-1-OXO-2-(((TRICYCLO(3.3.1.13,7)DEC-2-YLOXY)CARBONYL)AMINO)PROPYL)AMINO)-1-PHENYLETHYL)AMINO)-4-OXOBUTANOATE (1:1)

Systematic Name

English

Code System Code Type Description

PUBCHEM

108186

Created by admin on Fri Dec 15 15:41:47 GMT 2023 , Edited by admin on Fri Dec 15 15:41:47 GMT 2023

PRIMARY

CAS

130404-91-0

Created by admin on Fri Dec 15 15:41:47 GMT 2023 , Edited by admin on Fri Dec 15 15:41:47 GMT 2023

PRIMARY

FDA UNII

12A1R692BX

Created by admin on Fri Dec 15 15:41:47 GMT 2023 , Edited by admin on Fri Dec 15 15:41:47 GMT 2023

PRIMARY

Related Record Type Details


					6HG8UB2MUY

MEGLUMINE

PARENT -> SALT/SOLVATE


					2637PDX9SI

CI-988

PARENT -> SALT/SOLVATE

Related Record Type Details


					2637PDX9SI

CI-988

ACTIVE MOIETY