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Details

Stereochemistry ACHIRAL
Molecular Formula C29H29ClN4O2
Molecular Weight 501.019
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ELN-441958

SMILES

ClC1=CC=CC2=C1C(=O)N(C2)C3=CC=CC(=C3)C(=O)N4CCC5(CC4)CCN(CC5)C6=CC=NC=C6

InChI

InChIKey=ARYQHSWJGHCGJS-UHFFFAOYSA-N
InChI=1S/C29H29ClN4O2/c30-25-6-2-4-22-20-34(28(36)26(22)25)24-5-1-3-21(19-24)27(35)33-17-11-29(12-18-33)9-15-32(16-10-29)23-7-13-31-14-8-23/h1-8,13-14,19H,9-12,15-18,20H2

HIDE SMILES / InChI
Molecular Formula C29H29ClN4O2
Molecular Weight 501.019
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Description

ELN-441958 was developed by Elan pharmaceutical as a novel small molecule bradykinin B1 receptor antagonist against pain.

CNS Activity

CNS Penetrant
2554
Curator's Comment: Known to be CNS penetrant in mice: has low CNS penetration. Human data not available.

Originator

Approval Year

Unknown
139594
Targets

Targets

Primary TargetPharmacologyConditionPotency
Antagonist
2778
 0.26 nM [Ki]
Conditions

Conditions

ConditionModalityTargetsHighest PhaseProduct
Primary
Basic research
Unknown

Approved Use

Unknown
PubMed

PubMed

TitleDatePubMed
Pharmacological, pharmacokinetic, and primate analgesic efficacy profile of the novel bradykinin B1 Receptor antagonist ELN441958.
2007 Aug

Sample Use Guides

In Vivo Use Guide
in rats: i.v.dose of 2.5 mg/kg or oral dose of 10 mg/kg in monkeys: i.v. at 1 mg/kg in10% polyethyleneglycol 660 hydroxystearate /HCl /saline or orally at 5 mg/kg in10% polyethyleneglycol 660 hydroxystearate /HCl /water or s.c. at 10 mg/kg in 20% Captisol/water
Route of Administration: Other
In Vitro Use Guide
ELN-441958 (0.03 to 30nM) produced a concentration-dependent antagonism of the DAKD (des Arg10-kallidin)-induced calcium mobilization with a KB of 0.12 nM. ELN-441958 does not inhibit the activation of the human bradykinin B2 receptor at concentrations up to 10 μM, showing that it is highly selective for B1 over B2 receptors. It is >500-fold and >2000-fold selective for the B1 receptor over the human μ- and δ-opioid receptors
Substance Class Chemical
Created
by admin
on Sat Dec 16 08:40:08 GMT 2023
Edited
by admin
on Sat Dec 16 08:40:08 GMT 2023
Record UNII
G62X909Y89
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
ELN-441958
Common Name English
3,9-DIAZASPIRO(5.5)UNDECANE, 3-(3-(7-CHLORO-1,3-DIHYDRO-1-OXO-2H-ISOINDOL-2-YL)BENZOYL)-9-(4-PYRIDINYL)-
Systematic Name English
1H-ISOINDOL-1-ONE, 7-CHLORO-2,3-DIHYDRO-2-(3-((9-(4-PYRIDINYL)-3,9-DIAZASPIRO(5.5)UNDEC-3-YL)CARBONYL)PHENYL)-
Systematic Name English
7-CHLORO-2-(3-((9-(PYRIDIN-4-YL)-3,9-DIAZASPIRO(5.5)UNDECAN-3-YL)CARBONYL)PHENYL)-2,3-DIHYDROISOINDOL-1-ONE
Systematic Name English
Code System Code Type Description
CAS
913064-47-8
Created by admin on Sat Dec 16 08:40:08 GMT 2023 , Edited by admin on Sat Dec 16 08:40:08 GMT 2023
PRIMARY
PUBCHEM
11848206
Created by admin on Sat Dec 16 08:40:08 GMT 2023 , Edited by admin on Sat Dec 16 08:40:08 GMT 2023
PRIMARY
FDA UNII
G62X909Y89
Created by admin on Sat Dec 16 08:40:08 GMT 2023 , Edited by admin on Sat Dec 16 08:40:08 GMT 2023
PRIMARY
Related Record Type Details
B1 BRADYKININ RECEPTOR
TARGET -> INHIBITOR
Ki
Related Record Type Details
Structure of ELN-441958
ACTIVE MOIETY
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