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Details

Stereochemistry ACHIRAL
Molecular Formula C30H37Cl2N2O2.I
Molecular Weight 655.437
Optical Activity UNSPECIFIED
Defined Stereocenters 2 / 2
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of J-113863, TRANS-

SMILES

[I-].CC[N@+]2(CC1=CCCCCCC1)CC[C@@H](CC2)NC(=O)C3C4=C(OC5=C3C=C(Cl)C=C5)C=CC(Cl)=C4

InChI

InChIKey=FOAFBMYSXIGAOX-MUMZCOSOSA-N
InChI=1S/C30H36Cl2N2O2.HI/c1-2-34(20-21-8-6-4-3-5-7-9-21)16-14-24(15-17-34)33-30(35)29-25-18-22(31)10-12-27(25)36-28-13-11-23(32)19-26(28)29;/h8,10-13,18-19,24,29H,2-7,9,14-17,20H2,1H3;1H/b21-8+;/t24-,34-;

HIDE SMILES / InChI

Molecular Formula C30H37Cl2N2O2
Molecular Weight 528.533
Charge 1
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 2 / 2
E/Z Centers 0
Optical Activity UNSPECIFIED

Molecular Formula HI
Molecular Weight 127.9124
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Description
Curator's Comment: description was created based on several sources, including: https://www.ncbi.nlm.nih.gov/pubmed/27895119 | https://www.ncbi.nlm.nih.gov/pubmed/23532518

UCB35625 is a potential inhibitor of chemokine/eosinophil interactions. UCB35625 is a trans-isomer of a compound J113863, which was originally identified by scientists at Banyu Pharmaceutical Company as a candidate small molecule chemokine receptor antagonist. UCB35625 initially identified as CCR1 and CCR3 antagonists also bind to CCR2 and CCR5 and act as full agonist, partial agonist or antagonist according to the nature of the receptor and the signaling pathway investigated. UCB35625 shows promise as a lead compound for the design of future therapeutics, which may be of use in the treatment of allergic inflammatory diseases such as asthma and also the blockade of viral entry by HIV strains that utilize CCR3.

Approval Year

Targets

Targets

Primary TargetPharmacologyConditionPotency
9.57 nM [IC50]
93.8 nM [IC50]
5.4 null [pIC50]
5.6 null [pIC50]
Conditions
PubMed

PubMed

TitleDatePubMed
A small molecule antagonist of chemokine receptors CCR1 and CCR3. Potent inhibition of eosinophil function and CCR3-mediated HIV-1 entry.
2000 Aug 25
Pharmacological blockade of CCR1 ameliorates murine arthritis and alters cytokine networks in vivo.
2006 Nov
Patents

Sample Use Guides

In Vivo Use Guide
Unknown
Route of Administration: Unknown
UCB35625 Inhibits CCR3-mediated Viral Entry of the Primary HIV-1 Isolate 89.6. UCB35625 and eotaxin were potent inhibitors of viral entry, acting in a dose-dependent fashion, with IC50 values of 36.0 ng/ml (57.0 nM) and 211.9 ng/ml (25.5 nM), respectively.
Substance Class Chemical
Created
by admin
on Sat Dec 16 09:58:35 GMT 2023
Edited
by admin
on Sat Dec 16 09:58:35 GMT 2023
Record UNII
HD099HOT7H
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
J-113863, TRANS-
Common Name English
PIPERIDINIUM, 1-(1-CYCLOOCTEN-1-YLMETHYL)-4-(((2,7-DICHLORO-9H-XANTHEN-9-YL)CARBONYL)AMINO)-1-ETHYL-, IODIDE, TRANS-
Systematic Name English
PIPERIDINIUM, 1-(1-CYCLOOCTEN-1-YLMETHYL)-4-(((2,7-DICHLORO-9H-XANTHEN-9-YL)CARBONYL)AMINO)-1-ETHYL-, IODIDE (1:1), TRANS-
Systematic Name English
Code System Code Type Description
CAS
342807-82-3
Created by admin on Sat Dec 16 09:58:35 GMT 2023 , Edited by admin on Sat Dec 16 09:58:35 GMT 2023
SUPERSEDED
CAS
202796-42-7
Created by admin on Sat Dec 16 09:58:35 GMT 2023 , Edited by admin on Sat Dec 16 09:58:35 GMT 2023
PRIMARY
FDA UNII
HD099HOT7H
Created by admin on Sat Dec 16 09:58:35 GMT 2023 , Edited by admin on Sat Dec 16 09:58:35 GMT 2023
PRIMARY