UCSF

ZINC00056647

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 30th, 2005 20 Yes

Popular Name: Promethazine hydrochloride Promethazine hydrochloride

Find On: PubMed — Wikipedia — Google

CAS Numbers: 17693-51-5 , 58-33-3 , 58-33-3, 60-87-7 , 58-33-3, 60-87-7 [promethazine] , 60-87-7 , [17693-51-5] , [58-33-3]

Other Names:

(2-Dimethylamino-2-methyl)ethyl-N-dibenzoparathiazine

(2-Dimethylamino-2-methyl)ethyl-N-dibenzoparathiazine; 10-(2-(Dimethylamino)-2-methylethyl)phenothiazine; 10-(2-(Dimethylamino)propyl)phenothiazine; 10H-Phenothiazine-10-ethanamine, N,N,alpha-trimethyl-; 3277 RP; A-91033; Antiallersin; Aprobit; Atosil; Av

(2-dimethylamino-2-methyl)ethyl-N-dibenzoparathiazine; 10-(2-Dimethylaminopropyl)phenothiazine; 10-[2-(dimethylamino)propyl]phenothiazine; N,N,alpha-trimethyl-10H-phenothiazine-10-ethanamine; N-(2'-dimethylamino-2'-methyl)ethylphenothiazine; Promethazine

(2S)-N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine

(Dimethylamino-2-propyl-10-phenothiazine hydrochloride

10-(2-(Dimethylamino)-2-methylethyl)phenothiazine

10-(2-(Dimethylamino)propyl)phenothiazine

10-(2-Dimethylaminopropyl)phenothiazine

10-(2-Dimethylaminopropyl)phenothiazine compound of 8-chlorotheophylline; 1H-Purine-2,6-dione, 8-chloro-3,7-dihydro-1,3-dimethyl-, compd. with N,N,alpha-trimethyl-10H-phenothiazine-10-ethanamine (1:1); 8-Chloro-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione

10-(2-Dimethylaminopropyl)phenothiazine; 60-87-7; C07404; Promethazine

10-[2-(Dimethylamino)propyl]phenothiazine

10H-Phenothiazine-10-ethanamine, N,N,.alpha.-trimethyl-

10H-Phenothiazine-10-ethanamine, N,N,alpha-trimethyl-

10H-Phenothiazine-10-ethanamine, N,N,alpha-trimethyl- (9CI)

10H-Phenothiazine-10-ethanamine, N,N,alpha-trimethyl-, radical ion(1+)

17693-51-5; Avomine (TN); D01242; Promethazine teoclate (JAN/INN)

3277 RP

3389 R.p.

38878-40-9

4-27-00-01253 (Beilstein Handbook Reference)

4182 R.p.

58-33-3; CPD000058379; Phenergan; SAM002264636

60-87-7

646

73745-50-3

A-91033

AB00053535

AC-15939

AC1L1J92

Allergan

Antiallersin

Aprobit

Avomine

BPBio1_000744

BRN 0088554

BSPBio_000676

BSPBio_002777

C07404

C17H20N2S.C15H21NO2.2Cl; LS-178582; MEPERGAN; MEPERIDINE HYDROCHLORIDE; PROMETHAZINE HYDROCHLORIDE

Camergan

CCRIS 7056

CHEBI:8461

CHEMBL643

CID4927

CPD000058379; Phenergan; Promethazine hydrochloride; SAM002264636

D00494

D08768; Hiberna (TN); Promethazine hibenzate

DAP000334

DB01069

Dimapp

Dimethylamino-isopropyl-phenthiazin

Dimethylamino-isopropyl-phenthiazin [German]

Diphergan

Diprazin

Diprazine

Diprozin

DivK1c_000005

Dorme

Duplamin

EINECS 200-489-2

Fargan

Fellozine

Fenazil

Fenergan

Fenetazina

Fenetazine

Genphen

Hiberna

Histargan

HMS2089E08

HSDB 3173

IDI1_000005

Iergigan

InChI=1/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3

INN); Promethazine HCl (FDA

INN); Promethazine Hydrochloride (FDA

Isophenergan

Isopromethazine

Isopromethazine;Lilly 1516;Proazaimine;Proazamine;Promazinamide;Prometazine;Promethazin;Promethiazine;Promezathine;Prothazin;Prothazine

JAN

JAN)

KBio1_000005

KBio2_001348

KBio2_003916

KBio2_006484

KBio3_001997

KBioGR_001697

KBioSS_001348

L000495

Lercigan

Lergigan

Lilly 01516

Lilly 1516

LS-190310

LS-264

Metaryl

MFCD00012651

MFCD00012652

MFCD00066294

MFCD00865693

MolPort-001-783-684

Mymethazine Fortis

N,N,alpha-Trimethyl-10H-phenothiazine-10-ethanamine

N,N-dimethyl-1-(10H-phenothiazin-10-yl)propan-2-amine

N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine

N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine hydrochloride

N-(2'-Dimethylamino-2'-methyl)ethylphenothiazine

N-Dimethylamino-2-methylethyl thiodiphenylamine

N/A

NCGC00015817-10

NCGC00089735-02

NCGC00089735-03

NCI-C60673

NCI60_001878

NINDS_000005

NSC 30321

NSC30321

Oprea1_758749

Pelpica

Phargan

Phenargan

Phencen

Phenergan

Phenergan Fortis

Phenerzine

Phenoject-50

Phenothiazine, 10-(2-dimethylaminopropyl)-

Phenothiazine, 10-[2-(dimethylamino)propyl]-

Phensedyl

Pilothia

Pilpophen

Pipolphen

Pipolphene

Prestwick0_000888

Prestwick1_000888

Prestwick2_000888

Prestwick3_000888

Pro-50

Proazaimine

Proazamine

Procit

Promacot

Promazinamide

Promergan

Promesan

Prometasin

Prometazin

Prometazina

Prometazina [INN-Spanish]

prometazina; promethazine; promethazinum

Prometazine

Prometh

Prometh Fortis

Prometh Plain

Promethacon

Promethaine

Promethazin

Promethazine

Promethazine (BAN

Promethazine (hydrochloride)

Promethazine (JAN/INN)

PROMETHAZINE (SEE ALSO PROMETHAZINE HYDROCHLORIDE 58-33-3)

Promethazine 8-chlorotheophyllinate

promethazine cation; promethazinium

Promethazine HCl

Promethazine hydrochlorine

Promethazine theoclate

Promethazine [INN:BAN]

promethazine(1+)

PromethazineHcl

promethazineteoclate

Promethazinum

Promethazinum [INN-Latin]

Promethegan

Promethiazine

Promezathine

Prorex

Protazine

Prothazin

Prothazine

Provigan

PWWVAXIEGOYWEE-UHFFFAOYSA-

Pyrethia

Pyrethiazine

Remsed

Romergan

RP 3277

Rumergan

SKF 1498

SPBio_000799

SPBio_002895

Spectrum2_000840

Spectrum3_001019

Spectrum4_001149

Spectrum5_000977

Spectrum_000868

Synalgos

Tanidil

Thiergan

UNII-FF28EJQ494

USP

USP)

Valergine

Vallergine

WLN: T C666 BN ISJ B1Y1&N1&1

WY 509

Zipan-25

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) 4.44 10.88 -39.42 1 2 1 9 285.436 3 ↓
Hi High (pH 8-9.5) 4.44 8.47 -5.7 0 2 0 8 284.428 3 ↓

Vendor Notes

Note Type Comments Provided By
Molecular_Solubility 3.796 Bitter DB
ALOGPS_SOLUBILITY 2.45e-02 g/l DrugBank-approved
Indications anithistamine KeyOrganics Bioactives
Indications anithistamine, allergic disorders KeyOrganics Bioactives
therap antihistaminic MicroSource Spectrum
Patent Database Links EP1181933; EP1571145; EP1639994; EP1777223; EP1815846; EP1829527; EP1829528; EP1829534; EP1832287; EP1889847; EP1913937; EP1941878; EP1967234; EP1990639; US2002176888; US2003236298; US2005070525; US2005080075; US2005090652; US2005113383; US2005182103; US2 ChEBI
Therapy H1 Histamine receptor antagonist; anticholinergic SMDC Iconix
Target Histamine Receptor Selleck Chemicals
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : LightBiologicals; NCC_SUPPLIER_STRUCTURE_ID : P-4897; 1 hydrogen chloride NIH Clinical Collection via PubChem
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: LightBiologicals; SUPPLIER_STRUCTURE_ID: P-4897; SALT: 1 hydrogen chloride NIH Clinical Collection via PubChem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PRIO-1-E Prion Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 8000 0.36 Binding ≤ 10μM
SCN1A-1-E Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 6900 0.36 Binding ≤ 10μM
SCN2A-1-E Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 6900 0.36 Binding ≤ 10μM
SCN3A-1-E Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 6900 0.36 Binding ≤ 10μM
SCN8A-1-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 6900 0.36 Binding ≤ 10μM
Z50425-2-O Plasmodium Falciparum (cluster #2 Of 22), Other Other 400 0.45 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PRIO_HUMAN P04156 Prion Protein, Human 8000 0.36 Binding ≤ 10μM
SCN1A_HUMAN P35498 Sodium Channel Protein Type I Alpha Subunit, Human 6900 0.36 Binding ≤ 10μM
SCN2A_HUMAN Q99250 Sodium Channel Protein Type II Alpha Subunit, Human 6900 0.36 Binding ≤ 10μM
SCN3A_HUMAN Q9NY46 Sodium Channel Protein Type III Alpha Subunit, Human 6900 0.36 Binding ≤ 10μM
SCN8A_HUMAN Q9UQD0 Sodium Channel Protein Type VIII Alpha Subunit, Human 6900 0.36 Binding ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 2511.88643 0.39 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Interaction between L1 and Ankyrins
NCAM1 interactions

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