UCSF

ZINC00537931

Substance Information

In ZINC since Heavy atoms Benign functionality
September 26th, 2005 27 Yes

CAS Numbers: 170727-59-0 , 79794-75-5 , [79794-75-5]

Other Names:

(a)tadine

(a)tadine; -atadine

atadine

1-Piperidenecarboxylic acid, 4-(8-chloro-5,6-duhydro-11H-benzo [5,6]cyclohepta[1,2-b]-pyridin-11-ylidene)-, ethyl ester

1-Piperidinecarboxylic acid, 4-(8-chloro-5,6-dihydro-11H-benzo(5,6)cyclohepta(1,2-b)pyridin-11-ylidene)-, ethyl ester

1-Piperidinecarboxylic acid, 4-(8-chloro-5,6-dihydro-11H-benzo(5,6)cyclohepta(1,2-b)pyridin-11-ylidene)-, ethyl ester; 1-piperidinecarboxylic acid,4-(8-chloro-5,6-dihydro-11H-benzo(5,6)cyclohepta(1,2-b)pyridin-11-ylidene)-,ethyl ester; 4-(8-Chloro-5,6-dih

1-Piperidinecarboxylic acid, 4-(8-chloro-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene)-, ethyl ester

1-piperidinecarboxylic acid,4-(8-chloro-5,6-dihydro-11H-benzo(5,6)cyclohepta(1,2-b)pyridin-11-ylidene)-,ethyl ester

4-(8-Chloro-5,6-dihydro-11H-benzo(5,6)cyclohepta(1,2-b)pyridin-11-ylidene)-1-piperidinecarboxylic Acid Ethyl Ester

4-(8-chloro-5,6-dihydro-11H-benzo[5,6]cycloheptal[1,2-b]pyridin-11-ylidene-1-piperidinecarboxylic acid ethyl ester

4-(8-Chloro-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene-1-piperidinecarboxylic acid ethyl ester

4-(8-Chloro-5,6-dihydro-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene)-piperidine-1-carboxylic acid ethyl ester

79794-75-5

79794-75-5; Claritin (TN); D00364; Loratadine (JAN/USAN/INN)

AC-2086

AC1L1H3E

Aerotina

Alarin

Alavert

Alavert, Claritin

Alavert, Claritin, Loratadine

Alavert;Amantadine;Anhissen;Bonalerg;Claritine;Clarityn;Clarityne;Cronopen;Flonidan;Fristamin;Histaloran;Klaritin;Lertamine;Lisino;Loracert;Loradex;Loranox;Lorastine;Loratadine;Loratidine

Alerpriv

Allertidin

Anhissen

BAN

BB_SC-2109

Bedix Loratadina

BIDD:GT0198

Biloina

Bonalerg

BRD-K82795137-001-02-3

BRD-K82795137-001-10-6

BSPBio_002300

C22H23ClN2O2

CHEMBL998

Children's claritin

CID3957

Civeran

Claratyne

Claratyne Cold

Claratyne Decongestant

Clarinase

Clarinase Reperabs

Claritin

Claritin (TN)

Claritin D

Claritin Hives Relief

Claritin Hives Relief Reditab

Claritin reditab

Claritin reditabs

Claritin-D

CLARITIN-D; LORATADINE; LS-188001; PSEUDOEPHEDRINE SULFATE

Claritine

Clarityn

Clarityne

Clarityne Dy Repetabs

Clarityne-D

Clarium

CPD000058255

CPD000058255; LORATADINE; 79794-75-5

CPD000058255; LORATADINE; SAM001246987

D00364

D017336

DAP000101

DB00455

DivK1c_000792

Ethyl 4-(8-chloro-5,6-dihydro-11H-benzo(5,6)cyclohepta(1,2-b)pyridin-11-ylidene)-1-piperidinecarboxylate

ethyl 4-(8-chloro-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene)piperidine-1-carboxylate

ethyl 4-{13-chloro-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene}piperidine-1-carboxylate

EU-0100680

FDA

Fristamin

Histaloran

HMS2051G11

HMS2090O18

HMS2093I15

HMS502H14

HSDB 3578

I14-0747

IDI1_000792

INN

Iso Loratadine

KBio1_000792

KBio2_001976

KBio2_004544

KBio2_007112

KBio3_001520

KBioGR_000693

KBioSS_001976

L 9664

L000667

L0223

L9664_SIGMA

Lergy

Lertamine

Lesidas

Lisino

Lomilan

Loracert

Loradex

Loradif

Loranox

Lorantis

Lorastine

Loratadina

Loratadina [Spanish]

Loratadine (BAN

Loratadine (FDA

Loratadine (JAN/USAN/INN)

Loratadine (USP

Loratadine Hydrochloride

Loratadine Redidose

Loratadine Wyeth Brand

Loratadine [USAN:BAN:INN]

LORATADINEHYDROCHLORIDE

Loratadinum

Loratadinum [Latin]

Loratidine

Loratyne

Loraver

Lorfast

Loritine

Lowadina

LS-114660

MFCD00672869

MLS000069647

MLS000758260

MLS001148466

MolPort-002-507-846

NA

NCGC00015619-01

NCGC00015619-02

NCGC00015619-06

NCGC00015619-10

NCGC00023125-02

NCGC00023125-04

NCGC00023125-05

NCGC00023125-06

NCGC00023125-07

NCI60_041473

NINDS_000792

NSC721075

Nularef

Oprea1_027965

Optimin

Polaratyne

Pylor

QA-8257

Restamine

Rhinase

Rinomex

Roletra

S1358_Selleck

SAM001246987

Sanelor

Sch 29851

SCH-29851

Sch29851

Sensibit

Sinhistan Dy

SMR000058255

Sohotin

SPBio_001548

SPECTRUM1503712

Spectrum2_001584

Spectrum3_000740

Spectrum4_000177

Spectrum5_001650

Spectrum_001496

STK574925

Tadine

Talorat Dy

TL8005389

Tocris-1944

UNII-7AJO3BO7QN

USAN

USAN)

USP)

Velodan

Versal

Wyeth Brand of Loratadine

Zeos

ZINC00537931

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) 4.58 12.09 -8.52 0 4 0 42 382.891 2
Lo Low (pH 4.5-6) 4.58 12.29 -40.63 1 4 1 44 383.899 2

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.34e-02 g/l DrugBank-approved
MP 137 TCI
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 99% APIChem
Indications antihistamine KeyOrganics Bioactives
PUBCHEM_PATENT_ID EP0033213A2; US4001484; US4310453; US4769289; US4904531; US6048587; US6140430; WO1993009587A1; WO1998052877A1 IBM Patent Data
Therapy H1 antihistamine SMDC Iconix
mechanism Histamine H1-receptor antagonist ZereneX Building Blocks
Target Histamine Receptor Selleck Chemicals
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : Tocris Cookson Ltd.; NCC_SUPPLIER_STRUCTURE_ID : 100099 NIH Clinical Collection via PubChem
biological_use Other pharmacol. mechanisms under investigation IBScreen Bioactives
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: Tocris Bioscience; SUPPLIER_STRUCTURE_ID: 100099 NIH Clinical Collection via PubChem
biological_use Used in the treatment of rhinitis and skin disorders IBScreen Bioactives IBScreen Bioactives
biological_use Used in the treatment of rhinitis and skin disorders; Other pharmacol. mechanisms under investigation ZereneX Building Blocks

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 414 0.33 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 6770 0.27 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 2), Eukaryotic Eukaryotes 173 0.35 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 5012 0.27 Functional ≤ 10μM
Z50466-1-O Trypanosoma Cruzi (cluster #1 Of 8), Other Other 9000 0.26 Functional ≤ 10μM
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 290 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KCNH2_HUMAN Q12809 HERG, Human 169.824365 0.35 Binding ≤ 1μM
HRH1_HUMAN P35367 Histamine H1 Receptor, Human 290 0.34 Binding ≤ 1μM
HRH1_RAT P31390 Histamine H1 Receptor, Rat 350 0.33 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 169.824365 0.35 Binding ≤ 10μM
HRH1_HUMAN P35367 Histamine H1 Receptor, Human 290 0.34 Binding ≤ 10μM
HRH1_RAT P31390 Histamine H1 Receptor, Rat 350 0.33 Binding ≤ 10μM
Z50512 Z50512 Cavia Porcellus 290 0.34 Functional ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 173 0.35 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 10000 0.26 Functional ≤ 10μM
Z50466 Z50466 Trypanosoma Cruzi 9000 0.26 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (q) signalling events
Histamine receptors
Voltage gated Potassium channels

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