UCSF

ZINC00001850

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 26th, 2005 25 Yes

Popular Name: Olopatadine Hydrochloride Olopatadine Hydrochloride

Find On: PubMed — Wikipedia — Google

CAS Numbers: 113806-05-6 , 140462-76-6 , [140462-76-6]

Other Names:

(a)tadine

(a)tadine; -atadine

atadine

11-((Z)-3-(Dimethylamino)propylidene)-6,11-dihydrodibenz(b,e)oxepin-2-acetic acid

11-((Z)-3-(Dimethylamino)propylidene)-6,11-dihydrodibenz(b,e)oxepin-2-acetic acid hydrochloride

11-((Z)-3-(Dimethylamino)propylidene)-6,11-dihydrodibenz(b,e)oxepin-2-acetic acid hydrochloride; 11-((Z)-3-(Dimethylamino)propylidene)-6,11-dihydrodibenz(b,e)oxepin-2-acetic acid, hydrochloride; ALO4943A; C21H23NO3.HCl; Dibenz(b,e)oxepin-2-acetic acid, 11

11-((Z)-3-(Dimethylamino)propylidene)-6,11-dihydrodibenz(b,e)oxepin-2-acetic acid, hydrochloride

11-((Z)-3-(Dimethylamino)propylidene)-6,11-dihydrodibenz(b,e)oxepin-2-acetic acid; 11-(3-(dimethylamino)propylidene)-6,11-dihydrodibenz(b,e)oxepin-2-acetic acid; C21H23NO3; KW 4679; KW-4679; KW-4943A; LS-172239; OLOPATADINE HYDROCHLORIDE; Olopatadine [INN

11-(3-(dimethylamino)propylidene)-6,11-dihydrodibenz(b,e)oxepin-2-acetic acid

113806-05-6

113806-05-6 (Parent)

140462-76-6

140462-76-6 (hydrochloride)

2-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid

2-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid hydrochloride

AC1NQXZH

AC1NR00D

AL-4943A

Allelock

ALO-4943A

ALO-4943A; KW-4679

ALO4943A

BIDD:GT0285

Bio-0072

CHEMBL1719

CID5281071

CID5282402

CPD000469220

CPD000469220; OLOPATADINE HCl

CPD000469220; OLOPATADINE HCl; SAM001246802

CPD000469220; OLOPATADINE HYDROCHLORIDE; SAM001246802

DAP001062

DB00768

Dibenz(b,e)oxepin-2-acetic acid, 11-(3-(dimethylamino)propylidene)-6,11-dihydro-, hydrochloride, (Z)-

Dibenz(b,e)oxepin-2-acetic acid, 11-(3-dimethylamino)propylidene)-6,11-dihydro-, hydrochloride, (Z)-

FDA)

FT-0082377

HCl of KW 4679

HMS2089K10

INN); Olopatadine HCl (FDA

INN); Olopatadine HCl (USAN

INN); Olopatadine Hydrochloride (FDA

KW 4679

KW-4679

KW-4943A

L000748

LS-172239

LS-61598

MFCD00865645

MFCD00875716

MLS001401465

MolPort-003-986-254

MolPort-003-986-408

O-PPDS

O0361

Olopatadine

Olopatadine Hydrochloride

Olopatadine (BAN

OLOPATADINE HCl

Olopatadine hydrochloride (Opatanol)

Olopatadine hydrochloride, 98.5%+

Olopatadine [INN:BAN]

OlopatadineHydrochloride

Opatanol

Opatanol, Pataday, Patanase, Allelock

Pataday

Patanase

Patanol

Patanol S

QA-0331

S2494_Selleck

SAM001246802

SBB066095

SMR000469220

STK624184

TL8000403

TL8000904

UNII-2XG66W44KF

UNII-D27V6190PM

USAN)

{(11Z)-11-[3-(dimethylamino)propylidene]-6,11-dihydrodibenzo[b,e]oxepin-2-yl}acetic acid

{(11Z)-11-[3-(Dimethylamino)propylidene]-6,11-dihydrodibenzo[b,e]oxepin-2-yl}acetic acid hydrochloride (1:1)

{11-[3-Dimethylamino-prop-(Z)-ylidene]-6,11-dihydro-dibenzo[b,e]oxepin-2-yl}-acetic acid

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) 3.26 2.06 -45.27 1 4 0 53 337.419 5 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 3.13e-02 g/l DrugBank-approved
biological_use Antiallergic agent IBScreen Bioactives IBScreen Bioactives
Indications antihistamine KeyOrganics Bioactives
mechanism Histamine H1-receptor antagonist, IBScreen Bioactives
Target Histamine Receptor Selleck Chemicals
mechanism Mediator release inhibitor IBScreen Bioactives
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : Sequoia Research Products Ltd.; NCC_SUPPLIER_STRUCTURE_ID : SRP01210o; 1 hydrogen chloride NIH Clinical Collection via PubChem
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: Sequoia Research Products Ltd.; SUPPLIER_STRUCTURE_ID: SRP01210o; SALT: 1 hydrogen chloride NIH Clinical Collection via PubChem
biological_use Used in the treatment of allergic rhinitis, urticaria, allergic conjunctivitis and asthma IBScreen Bioactives

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 16 0.44 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HRH1_CAVPO P31389 Histamine H1 Receptor, Guinea Pig 16 0.44 Binding ≤ 1μM
HRH1_CAVPO P31389 Histamine H1 Receptor, Guinea Pig 16 0.44 Binding ≤ 10μM

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