UCSF

ZINC00001261

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 5th, 2005 22 Yes

Popular Name: Desloratadine Desloratadine

Find On: PubMed — Wikipedia — Google

CAS Numbers: , 100643-71-8 , 100643-71-8(base) , 79794-75-5 , [100643-71-8]

Other Names:

(a)tadine

(a)tadine; -atadine

atadine

100643-71-8

100643-71-8; Clarinex (TN); D03693; Desloratadine (USAN/INN)

5H-Benzo(5,6)cyclohepta(1,2-b)pyridine, 8-chloro-6,11-dihydro-11-(4-piperidinylidene)-

5H-Benzo(5,6)cyclohepta(1,2-b)pyridine, 8-chloro-6,11-dihydro-11-(4-piperidinylidene)-; 5H-Benzo(5,6)cyclohepta(1,2-b)pyridine,8-chloro-6,11-dihydro-11-(4-piperidinyllidene)-; 8-Chloro-6,11-dihydro-11-(4-piperidinylidene)-5H-benzo(5,6)cyclohepta(1,2-b)pyr

5H-Benzo(5,6)cyclohepta(1,2-b)pyridine,8-chloro-6,11-dihydro-11-(4-piperidinyllidene)-

5H-Benzo[5,6]cyclohepta[1,2-b]pyridine, 8-chloro-6,11-dihydro-11-(4-piperidinylidene)-

8-chloro-11-(piperidin-4-ylidene)-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine

8-Chloro-11-piperidin-4-ylidene-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine

8-Chloro-11-piperidin-4-ylidene-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine; 8-chloro-6,11-dihydro-11-(4-piperidinylidene)-5H-benzo(5,6)cyclohepta(1,2-b)pyridine; DESLORATADINE; descarboethoxyloratadine

8-Chloro-11-piperidin-4-ylidene-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine; CPD000149358; Clarinex; Desloratadine; SAM001246545

8-Chloro-11-piperidin-4-ylidene-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine; CPD000149358; Desloratadine; SAM001246545

8-Chloro-6,11-dihydro-11-(4-piperidinylidene)-5H- benzo[5,6]cyclohepta[1,2,b]pyridine

8-Chloro-6,11-dihydro-11-(4-piperidinylidene)-5H-benzo(5,6)cyclohepta(1,2-b)pyridine

AC-1279

AC1L3XUD

Aerius

AKOS000280921

Allex

Azomyr

BAN

BB_SC-2104

C121345

CHEBI:291342

CHEMBL1172

CID124087

Claramax

Clarinex

Clarinex (TN)

CLARINEX D 24 HOUR; DESLORATADINE; LS-187924; PSEUDOEPHEDRINE SULFATE

Clarinex Reditabs

CPD000149358

CPD000149358; 8-Chloro-11-piperidin-4-ylidene-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine; 100643-71-8

D03693

D3787

DAP000331

DB00967

DCL

Denosin

Desalex

Descarboethoxyloratadine

Descarboethoxyloratadine;Descarboethoxyoratidine;Desloratidine

Descarboethoxyoratidine

Desloratadine (BAN

Desloratadine (FDA

Desloratadine (USAN/INN)

DESLORATADINE HYDROCHLORIDE

Desloratadine [USAN]

Desloratadine, 98.5%+

Desloratidine

Essex brand of desloratadine

FDA

HMS2052H05

HMS2090C06

HMS2093F19

I06-1866

INN

L001025

LS-181814

MFCD00871949

MLS000559042

MLS000759406

MLS001201801

MolPort-000-883-875

N/A

NCGC00159325-02

NCGC00159325-03

NCGC00159325-04

NeoClarityn

NSC675447

Opulis

QA-3132

SAM001246545

Sch 34117

SCH-34117

Schering brand of desloratadine

Schering-Plough brand of desloratadine

SMR000149358

STK586537

TL8000065

UNII-FVF865388R

USAN)

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.53 10 -42.36 2 2 1 29 311.836 0 ↓

Vendor Notes

Note Type Comments Provided By
MP 157 TCI
ALOGPS_SOLUBILITY 3.95e-03 g/l DrugBank-approved
Purity 99% APIChem
Indications antihistamine KeyOrganics Bioactives
mechanism H1-antagonist IBScreen Bioactives
Therapy H1-antihistamine SMDC Iconix
Indications hay fever KeyOrganics Bioactives
Target Histamine Receptor Selleck Chemicals
biological_use It is a drug used to treat allergies IBScreen Bioactives IBScreen Bioactives
biological_use Metab. of loratadine IBScreen Bioactives
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : Sequoia Research Products Ltd.; NCC_SUPPLIER_STRUCTURE_ID : SRP02090d NIH Clinical Collection via PubChem
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: Sequoia Research Products Ltd.; SUPPLIER_STRUCTURE_ID: SRP02090d NIH Clinical Collection via PubChem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HRH1-1-E Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.57 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HRH1_HUMAN P35367 Histamine H1 Receptor, Human 0.97 0.57 Binding ≤ 1μM
HRH1_HUMAN P35367 Histamine H1 Receptor, Human 0.97 0.57 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (q) signalling events
Histamine receptors

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.