UCSF

ZINC19364230

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 31st, 2008 27 Yes

Popular Name: Cetirizine hydrochloride Cetirizine hydrochloride

Find On: PubMed — Wikipedia — Google

CAS Numbers: .; 130018-77-8 , 130018-77-8 , 130018-87-0 , 163837-48-7 , 798544-25-9 , 83881-51-0 , 83881-51-0; 83881-52-1 , 83881-52-1 , [130018-87-0] , [798544-25-9] , [83881-51-0]

Other Names:

(+-)-(2-(4-(p-Chloro-alpha-phenylbenzyl)-1-piperazinyl)ethoxy)acetic acid, dihydrochloride; (+/-)-[2-[4-[(4-chlorophenyl)phenylmethyl]-1-piperazinyl] ethoxy]acetic acid, dihydrochloride; (2-(4-((4-Chlorophenyl)phenylmethyl)-1-piperazinyl)ethoxy)acetic aci

(2-(4-((4-Chlorophenyl)phenylmethyl)-1-piperazinyl)ethoxy)acetic acid dihydrochloride; 83881-51-0 (Parent); 83881-52-1; Acetic acid, (2-(4-((4-chlorophenyl)phenylmethyl)-1-piperazinyl)ethoxy)-, dihydrochloride, (+-)-; Alercet; Alergex; Alerid; Alerlisin

(2-(4-((R)-(4-Chlorophenyl)phenylmethyl)piperazin-1-yl)ethoxy)acetic acid dihydrochloride

(2-(4-((R)-(4-Chlorophenyl)phenylmethyl)piperazin-1-yl)ethoxy)acetic acid dihydrochloride; Acetic acid, (2-(4-((R)-(4-chlorophenyl)phenylmethyl)-1-piperazinyl)ethoxy)-, dihydrochloride; LS-186529; Levocetirizine dihydrochloride; Levocetirizine dihydrochlo

(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)acetic acid

(R)-2-(2-(4-((4-Chlorophenyl)(phenyl)methyl)piperazin-1-yl)ethoxy)acetic acid

(S)-CetirizineDihydrochloride

130018-87-0

130018-87-0; D08118; Levocetirizine dihydrochloride; Levocetirizine hydrochloride (JAN/USAN); Xyzal (TN)

2-(2-(4-((4-Chlorophenyl)(phenyl)methyl)piperazin-1-yl)ethoxy)acetic acid dihydrochloride

2-(2-(4-((4-Chlorophenyl)(phenyl)methyl)piperazin-1-yl)ethoxy)acetic acid hydrochloride

2-(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)acetic acid

2-(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)aceticacid

704

83881-51-0; C07778; Cetirizine

83881-51-0; Cetiderm (TN); Cetirizine (INN); D07662

83881-51-0; CPD001453715; Cetirizine; SAM002589989

83881-52-1; Cetirizine dihydrochloride; Prestwick_841

83881-52-1; Cetirizine hydrochloride (JP16/USAN); D00664; Zyrtec (TN)

AC-549

Acetic acid, (2-(4-((4-chlorophenyl)phenylmethyl)-1-piperazinyl)ethoxy)-, potassium salt; LS-11413; Potassium (2-(4-((4-chlorophenyl)phenylmethyl)-1-piperazinyl)ethoxy)acetate

Acetic acid, (2-(4-((R)-(4-chlorophenyl)phenylmethyl)-1-piperazinyl)ethoxy)-, dihydrochloride

Alerlisin

Benaday;Cetirizina;Cetirizine hydrochloride;Humex;Reactine;Virlix;Zirtek;Zyrlex;Zyrtec

BRD-A42571354-300-05-4

Cetirizin

Cetirizina [Spanish]

cetirizina; cetirizine; cetirizinum

Cetirizine

Cetirizine (BAN

Cetirizine Dihydrochloride

CETIRIZINEDIHYDROCHLORIDE

Cetirizinum [Latin]

Cetrizine Hcl

Cetryn

CHEMBL1201190

CID9955977

CPD000466315; LEVOCETIRIZINE

CPD001453715; Cetirizine; SAM002589989

D08118

DAP001397

FDA)

Formistin

Hitrizin Film Tablet

INN

INN); Cetirizine HCl (FDA

INN); Cetirizine Hydrochloride (FDA

INN); Levocetirizine Dihydrochloride (FDA

KS-1177

Levocetirizine

Levocetirizine (BAN

Levocetirizine 2HCl

Levocetirizine diHCl

Levocetirizine Dihydrochloride

Levocetirizine dihydrochloride [USAN]

Levocetirizine HCl

Levocetirizine hydrochloride

Levocetirizine hydrochloride (JAN)

Levocetirizinedihydrochloride

Levocitirazine hydrochloride

LS-186529

LS-189935

MFCD00800721

MFCD00941428

MFCD01861683

MFCD04112703

MFCD07366507

MFCD09838875

MolPort-003-983-419

OX-NLA

P-071

QA-1774

QA-3622

Reactine

Setir

UCB 28556

UCB-28556

UNII-SOD6A38AGA

USAN

USAN)

USAN); Levocetirizine Dihydrochloride (FDA

USAN); Levocetirizine Dihydrochloride (USAN

Virlix

Xyzal

Xyzall

Xyzall (TN)

Ziptek

Zirtek

Zyrlex

Zyrtec

Zyrtec Syrup

Zyrtec, Reactine

Zyrtec-D

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) 3.32 11.75 -54.34 1 5 0 57 388.895 8 ↓
Mid Mid (pH 6-8) 3.32 11.36 -60.96 1 5 0 57 388.895 8 ↓
Mid Mid (pH 6-8) 3.32 9.49 -48.34 0 5 -1 56 387.887 8 ↓

Vendor Notes

Note Type Comments Provided By
Molecular_Solubility 3.953 Bitter DB
MP 224 - 226 Enamine Building Blocks
MP 224...226 Enamine Building Blocks
ALOGPS_SOLUBILITY 6.58e-02 g/l DrugBank-approved
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity >98% APIChem
Purity >99% Matrix Scientific
Indications antihistamine KeyOrganics Bioactives
PUBCHEM_PATENT_ID EP1011608A2; US4647718; US5193187; US5928374; US5974049; US6086914; US6125301; US6163837; WO1991020042A1; WO1998000159A1; WO1999004813A1; WO1999059617A2; WO1999063938A2; WO2000033176A2; WO2000033183A1; WO2000033186A1; WO2000033188A2; WO2000053760A2 IBM Patent Data
Therapy H1 antihistamine SMDC Pharmakon
Target Histamine Receptor Selleck Chemicals
Warnings IRRITANT Matrix Scientific
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : LightBiologicals; NCC_SUPPLIER_STRUCTURE_ID : C-1122; NCC_SUPPLIER_SAMPLE_COMMENTS : WHITE OR ALMOST WHITE CRYSTALLINE POWDER NIH Clinical Collection via PubChem
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: LightBiologicals; SUPPLIER_STRUCTURE_ID: C-1122; SUPPLIER_COMMENTS: WHITE OR ALMOST WHITE CRYSTALLINE POWDER NIH Clinical Collection via PubChem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HRH1-2-E Histamine H1 Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 50 0.38 Binding ≤ 10μM
KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 4520 0.28 Binding ≤ 10μM
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 380 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HRH1_HUMAN P35367 Histamine H1 Receptor, Human 14 0.41 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 4520 0.28 Binding ≤ 10μM
HRH1_HUMAN P35367 Histamine H1 Receptor, Human 14 0.41 Binding ≤ 10μM
Z50512 Z50512 Cavia Porcellus 380 0.33 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% )