CI-988

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C35H42N4O6
Molecular Weight	614.7312
Optical Activity	UNSPECIFIED
Defined Stereocenters	2 / 2
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

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=FVQSSYMRZKLFDR-ZABPBAJSSA-N

InChI=1S/C35H42N4O6/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/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)/t21?,22?,24?,25?,29-,32?,35+/m0/s1

HIDE SMILES / InChI

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 `Sat Dec 16 05:35:19 UTC 2023` Edited by `admin` on `Sat Dec 16 05:35:19 UTC 2023`
Record UNII	2637PDX9SI
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

CI-988

Code

English

BUTANOIC ACID, 4-(((1R)-2-(((2R)-3-(1H-INDOL-3-YL)-2-METHYL-1-OXO-2-(((TRICYCLE(3.3.1.13,7)DEC-2-YLOXY)CARBONYL)AMINO)PROPYL)AMINO)-1-PHENYLETHYL)AMINO)-4-OXO-

Systematic Name

English

PD-134308

Code

English

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-OXOBUTANOIC ACID

Systematic Name

English

Code System Code Type Description

ChEMBL

CHEMBL2062154