UCSF

ZINC01999487

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 10th, 2004 19 Yes

Popular Name: Epinastine Epinastine

Find On: PubMed — Wikipedia — Google

CAS Numbers: 108929-04-0 , 127786-29-2 , 80012-43-7 , 80012-44-8 , [108929-04-0]

Other Names:

(+-)-Epinastine

(+-)-Epinastine; 1H-Dibenz(c,f)imidazo(1,5-a)azepin-3-amino, 9,13b-dihydro-; 3-Amino-9,13b-dihydro-1H-dibenz(c,f)imidazo(1,5-a)azepine; 3-amino-9,13b-dihydro-1H-benz(c,f)imidazo(1,5a)azepine; C16H15N3; Epinastina [Spanish]; Epinastine [INN]; Epinastinum [

(+-)-epinastine; 3-amino-9,13b-dihydro-1H-dibenz(c,f)imidazo(1,5-a)azepine

astine

108929-04-0 (hydrochloride)

108929-04-0; Alesion (TN); D01713; Elestat (TN); Epinastine hydrochloride (JAN)

134507-59-8

1H-Dibenz(c,f)imidazo(1,5-a)azepin-3-amino, 9,13b-dihydro-

3-amino-9,13b-dihydro-1H-benz(c,f)imidazo(1,5a)azepine

3-Amino-9,13b-dihydro-1H-dibenz(c,f)imidazo(1,5-a)azepine

3-Amino-9,13b-dihydro-1H-dibenz(c,f)imidazo(1,5-a)azepine monohydrochloride; Alesion; C16H15N3.HCl; Elestat; Epinastine monohydrochloride; IH-Dibenz(c,f)imidazo(1,5-a)azepin-3-amine, 9,13b-dihydro-, hydrochloride; IH-Dibenz(c,f)imidazo(1,5-a)azepin-3-amin

80012-43-7

80012-43-7; D07900; Epinastine (INN); Purivist (TN)

9,13b-dihydro-1H-dibenzo[c,f]imidazo[1,5-a]azepin-3-amine

9,13b-Dihydro-1H-dibenzo[c,f]imidazo[1,5-a]azepin-3-amine hydrobromide

AC-15948

AC1L1FHQ

Alesion

C16H15N3

CHEBI:51032

CHEMBL1106

CID3241

D07900

DAP001074

DB00751

DE-114

Elestat

Epinastin HBr

Epinastin HCl

Epinastina

Epinastina [Spanish]

Epinastina [Spanish];Epinastinum [Latin]

epinastina; epinastine; epinastinum

Epinastine (INN)

Epinastine (INN); Epinastine HCl (FDA

Epinastine (INN); Epinastine Hydrochloride (FDA

Epinastine HCl

Epinastine Hydrochloride

Epinastine [INN]

EpinastineHydrochloride

Epinastinum

Epinastinum [Latin]

Flurinol

I06-0349

JAN)

L000716

LS-177526

MFCD00865648

MFCD00933434

MolPort-005-935-541

N/A

NCGC00165791-01

NCGC00165791-02

NCGC00165791-03

OR-2947

Purivist

Purivist (TN)

Relestat

SBB066107

UNII-Q13WX941EF

WAL 80

WAL 801

WAL 801CL

WAL-80 Cl

WAL-801CL

Download: MOL2 SDF SMILES Flexibase

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) 2.91 9.31 -28.77 3 3 1 43 250.325 0 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.63e-01 g/l DrugBank-approved
Purity 99% APIChem
Indications allergic conjunctivitis KeyOrganics Bioactives
Indications antihistamine KeyOrganics Bioactives
Patent Database Links EP1000623; EP1571145; EP1777223; EP1832287; EP1832575; US2005101540; US2005113383; US2006166960; US2007197503; US2007202050; US2007202055; US2007203104; WO2007095043; WO2007101606; WO2007110380 ChEBI
Target Histamine Receptor Selleck Chemicals
Target Others Selleck Chemicals

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 2 0.64 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 4000 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HRH1_HUMAN P35367 Histamine H1 Receptor, Human 1.58489319 0.65 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 4000 0.40 Binding ≤ 10μM
HRH1_HUMAN P35367 Histamine H1 Receptor, Human 1.58489319 0.65 Binding ≤ 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% )