UCSF

ZINC00004076

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 26th, 2005 23 Yes

Popular Name: Naratriptan Naratriptan

Find On: PubMed — Wikipedia — Google

CAS Numbers: 121679-13-8 , 143388-64-1 , [121679-13-8] , [143388-64-1]

Other Names:

triptan

121679-13-8

121679-13-8; C07792; Naratriptan

121679-13-8; D08255; Naramig (TN); Naratriptan (INN)

143388-64-1; Amerge (TN); D00674; Naratriptan hydrochloride (JAN/USAN)

1H-Indole -5-ethanesulfonamide,N-methyl-3-(1-methyl-4-piperidinyl)-, monohydrochloride; 1H-Indole-5-ethanesulfonamide, N-methyl-3-(1-methyl-4-piperidinyl)-, monohydrochloride; AMERGE; C17H25N3O2S.HCl; GR 85548A; LS-172502; N-Methyl-3-(1-methyl-4-piperidyl

1H-Indole-5-ethanesulfonamide, N-methyl-3-(1-methyl-4-piperidinyl)-

1H-Indole-5-ethanesulfonamide, N-methyl-3-(1-methyl-4-piperidinyl)-, hydrochloride (1:1)

1H-Indole-5-ethanesulfonamide, N-methyl-3-(1-methyl-4-piperidinyl)-; Amerge; C17H25N3O2S; LS-83062; N-Methyl-2-(3-(1-methylpiperiden-4-yl)indole-5-yl)ethanesulfonamide; Naratriptan

AC-5013

AC1L1I6A

Amerge

Amerge, Naramig

Amerge, Naramig,Naratriptan

BAN

BIDD:GT0312

C07792

CHEBI:7478

CHEMBL1278

CID4440

Colatan

D08255

DAP000890

DB00952

FDA

GG-548

GR-85548

GR-85548A

InChI=1/C17H25N3O2S/c1-18-23(21,22)10-7-13-3-4-17-15(11-13)16(12-19-17)14-5-8-20(2)9-6-14/h3-4,11-12,14,18-19H,5-10H2,1-2H

INN); Naratriptan HCl (FDA

INN); Naratriptan Hydrochloride (FDA

L000432

LS-190093

LS-83062

MFCD00866221

MFCD08141821

MolPort-005-932-823

N-methyl-2-(3-(1-methylpiperiden-4-yl)indole-5-yl)ethanesulfonamide

N-methyl-2-(3-(1-methylpiperiden-4-yl)indole-5-yl)ethanesulfonamide; N-methyl-2-[3-(1-methyl-4-piperidyl)-1H-indol-5-yl]-ethanesulfonamide; Naratriptan; naratriptan

N-methyl-2-[3-(1-methyl-4-piperidyl)-1H-indol-5-yl]-ethanesulfonamide

N-methyl-2-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]ethanesulfonamide

N-Methyl-3-(1-methyl-4-piperidinyl)-1H-indole-5-ethanesulfonamide hydrochloride

Naramig

Naramig (TN)

Naratriptan (BAN

Naratriptan (FDA

Naratriptan (INN)

Naratriptan HCl

Naratriptan Hydrochloride

Naratriptan, 99.5%+

naratriptan; naratriptanum

NaratriptanHydrochloride

naratriptanum

NCGC00181786-01

S1488_Selleck

UNII-QX3KXL1ZA2

USAN

USAN)

USP

USP)

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) 1.80 5.95 -47.32 3 5 1 66 336.481 5 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.14e-01 g/l DrugBank-approved
Target 5-HT Receptor Selleck Chemicals
Purity 98% Fluorochem
Patent Database Links EP1064948; EP1064966; EP1064967; EP1785145; US2004142904; US2005272955; US2006009512; US2006135511; US2006148790; US2006199798; US2006258721; US2007184109; US2007254940; US2008214511; US2008214613; US2008280857; WO2005000807; WO2005013894; WO2005063254; W ChEBI

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1A-1-E Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 45 0.45 Binding ≤ 10μM
5HT1B-1-E Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.52 Binding ≤ 10μM
5HT1D-1-E Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 2 0.53 Binding ≤ 10μM
5HT1D-1-E Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 2 0.53 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 45 0.45 Binding ≤ 1μM
5HT1B_HUMAN P28222 Serotonin 1b (5-HT1b) Receptor, Human 3.3 0.52 Binding ≤ 1μM
5HT1D_HUMAN P28221 Serotonin 1d (5-HT1d) Receptor, Human 2.3 0.53 Binding ≤ 1μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 45 0.45 Binding ≤ 10μM
5HT1B_HUMAN P28222 Serotonin 1b (5-HT1b) Receptor, Human 3.3 0.52 Binding ≤ 10μM
5HT1D_HUMAN P28221 Serotonin 1d (5-HT1d) Receptor, Human 2.3 0.53 Binding ≤ 10μM
5HT1D_HUMAN P28221 Serotonin 1d (5-HT1d) Receptor, Human 1.6 0.54 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (i) signalling events
Serotonin receptors

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

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